JAZL/ChemGist-CHON huggingface dataset:
Compound: Nafadotride
SMILES: O=C(NCC1N(CCC1)CCCC)c2c(OC)c3c(cccc3)c(c2)C#N
InChIKey: IDZASIQMRGPBCQ-UHFFFAOYSA-N
Synonyms: Nafadotride, 149649-22-9, N-[(1-butylpyrrolidin-2-yl)methyl]-4-cyano-1-methoxynaphthalene-2-carboxamide, DTXSID1042603, CHEBI:64191, 2-Naphthalenecarboxamide, N-((1-butyl-2-pyrrolidinyl)methyl)-4-cyano-1-methoxy-, 2-Naphthalenecarboxamide, N-[(1-butyl-2-pyrrolidinyl)methyl]-4-cyano-1-methoxy-, N-((n-butyl-2-pyrrolidinyl)methyl)-1-methoxy-4-cyanonaphthalene-2-carboxamide, N-((1-butylpyrrolidin-2-yl)methyl)-4-cyano-1-methoxynaphthalene-2-carboxamide, RefChem:164395, DTXCID9022603, JP25MZ26IQ, N-[(1-BUTYL-2-PYRROLIDINYL)METHYL]-4-CYANO-1-METHOXY-2-NAPHTHALENECARBOXAMIDE, (+-)-nafadotride, CHEMBL286252, n-((1-butyl-2-pyrrolidinyl)methyl)-4-cyano-1-methoxy-2-naphthalenecarboxamide, SMR000466292, GTPL44, MLS000758952, MLS001424218, SCHEMBL635866, orb1738938, SCHEMBL31555135, HMS2052A15, HMS2232B11, HMS3267P15, HMS3370D02, HMS3394A15, HMS3414K11, HMS3678K11, BDBM50133923, AKOS024257976, CCG-101119, EBC-872111, NC00369, MS-32811, DB-043003, HY-110010, CS-0032825, L000428, SR-01000597572, A1-01951, Q6958145, SR-01000597572-1, BRD-A71262238-001-04-3, BRD-A71262238-001-08-4, N-((1-butylpyrrolidin-2-yl)methyl)-4-cyano-1-methoxy-2-naphthamide, 4-Cyano-1-methoxy-naphthalene-2-carboxylic acid (1-butyl-pyrrolidin-2-ylmethyl)-amide
Theoretical properties:
molecular_formula: C22H27N3O2
molecular_weight: 365.5 g/mol
exact_mass: 365.21032711 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 65.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nafadotride is a naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D3 receptor antagonist, centrally active upon systemic administration. It has a role as a dopaminergic antagonist. It is a nitrile, an aromatic ether, a member of pyrrolidines, a naphthalenecarboxamide and a tertiary amino compound.
chebi: A naphthalenecarboxamide resulting from the formal condensation of the carboxylic acid group of 4-cyano-1-methoxynaphthalene-2-carboxylic acid with the primary amino group of 1-(1-butylpyrrolidin-2-yl]methanamine. It is a highly potent, competitive, preferential dopamine D<small><sub>3</sub></small> receptor antagonist, centrally active upon systemic administration.
chembl: NAFADOTRIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nafadotride is a dopamine antagonist with some selectivity for the D3 subtype (9.6-fold preference for D3 over D2).
Compound: 51152-91-1
SMILES: OC1(C(C)(C)C)CC2N(CC3c4c(cccc4)CCc5c3c2ccc5)CC1
InChIKey: ZZJYIKPMDIWRSN-UHFFFAOYSA-N
Synonyms: 51152-91-1, 3-tert-butyl-2,3,4,4a,8,9,13b,14-octahydro-1h-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinolin-3-ol, CHEMBL13035, SCHEMBL122822, BDBM86721, DTXSID50860535, NSC_37459, CAS_51152-91-1, DB-071313, DB-072123, L000016
Theoretical properties:
molecular_formula: C25H31NO
molecular_weight: 361.5 g/mol
exact_mass: 361.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 27
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The following is a chronological list of notable heads of governments and heads of state deaths that have resulted from assassination or execution.
This list considers only the incumbent head of state or government. Heads of state or government assassinated or executed after they left office (e.g. Aldo Moro, Rajiv Gandhi, Saddam Hussein and Shinzo Abe) are excluded.
Compound: Benzyl acetone
SMILES: O=C(CCc1ccccc1)C
InChIKey: AKGGYBADQZYZPD-UHFFFAOYSA-N
Synonyms: Benzyl acetone, RefChem:118924, BENZYLACETONE, 4-Phenylbutan-2-one, 2550-26-7, 4-Phenyl-2-butanone, 4-Penylbutan-2-one, 2-Butanone, 4-phenyl-, 1-Phenyl-3-butanone, Methyl phenethyl ketone, Phenethyl methyl ketone, Methyl 2-phenylethyl ketone, 4-Phenyl-butan-2-one, Methyl phenylethyl ketone, MFCD00008790, NSC 813, 2-Phenylethyl methyl ketone, NSC 44829, UZM5QH16YW, DTXSID6033241, NSC-813, NSC-44829, DTXCID4013241, beta-Phenylethyl methyl ketone, CAS-2550-26-7, EINECS 219-847-4, UNII-UZM5QH16YW, BRN 1907123, AI3-15123, 4-phenylbutanone, 1-phenylbutan-3-one, 2-butanone, 4-phenyl, 4-PHENYL BUTANONE, Methyl 2-phenethyl ketone, EC 219-847-4, SCHEMBL1346, 4-07-00-00713 (Beilstein Handbook Reference), MLS001055395, SCHEMBL637139, 4-Phenyl-2-butanone, 98%, NSC813, orb1297721, QSPL 147, SCHEMBL3244969, SCHEMBL5346138, SCHEMBL7949247, CHEMBL1490851, SCHEMBL28816810, .beta.-Phenylethyl methyl ketone, CHEBI:195507, HMS2270M10, NSC44829, Tox21_201240, Tox21_303341, BBL011439, MSK163117, s9376, SBB058827, STL146547, AKOS000119009, CCG-266189, CS-W016332, EBC-618111, FP32146, HY-W015616, SB40570, NCGC00090923-01, NCGC00090923-02, NCGC00257254-01, NCGC00258792-01, 4-Phenyl-2-butanone, analytical standard, AS-54099, DA-51037, SMR000112390, SY013502, B0405, NS00007656, ST50824135, EN300-19146, P17497, F454566, Q410405, F0001-0855
Theoretical properties:
molecular_formula: C10H12O
molecular_weight: 148.20 g/mol
exact_mass: 148.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-phenylbutan-2-one is a ketone.
chembl: BENZYLACETONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The cumene process (cumene-phenol process, Hock process) is an industrial process for synthesizing phenol and acetone from benzene and propylene. The term stems from cumene (isopropyl benzene), the intermediate material during the process. It was invented by Rūdolfs Ūdris and Pyotr Sergeyev in 1942 in the Soviet Union, and independently by Heinrich Hock in 1944.
This process converts two relatively cheap starting materials, benzene and propylene, into two more valuable ones, phenol and acetone. Other reactants required are oxygen from air and small amounts of a radical initiator. Most of the worldwide production of phenol and acetone is now based on this method. In 2022, nearly 10.8 million tonnes of phenol was produced by the cumene process. In order for this process to be economical, there must also be demand for the acetone by-product as well as the phenol.
Compound: N-Aspartyl chlorin e6
SMILES: O=C(O)C=1c2nc(C1C)cc3[nH]c(cc4[nH]c(cc5nc(c2CC(=O)N[C@H](C(=O)O)CC(=O)O)[C@H]([C@@H]5C)CCC(=O)O)c(c4C=C)C)c(c3CC)C
InChIKey: SIEXFRDYNDREBM-BRXYURPTSA-N
Synonyms: N-Aspartyl chlorin e6, UNII-P4ROX5ELT2, HY-16477A, CS-0009638, L-Aspartic acid, N-(3-(18-carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-21H,23H-porphin-2-yl)-1-oxopropyl)-, (2S-trans)-
Theoretical properties:
molecular_formula: C38H41N5O9
molecular_weight: 711.8 g/mol
exact_mass: 711.29042790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 12
heavy_atom_count: 52
topological_polar_surface_area: 236 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In organic chemistry, chlorins are tetrapyrrole pigments that are partially hydrogenated porphyrins.  The parent chlorin is an unstable compound which undergoes air oxidation to porphine. The name chlorin derives from chlorophyll. Chlorophylls are magnesium-containing chlorins and occur as photosynthetic pigments in chloroplasts. The term "chlorin" strictly speaking refers to only compounds with the same ring oxidation state as chlorophyll.
Chlorins are excellent photosensitizing agents. Various synthetic chlorins analogues such as m-tetrahydroxyphenylchlorin (mTHPC) and mono-L-aspartyl chlorin e6 are effectively employed in experimental photodynamic therapy as photosensitizer.
SMILES: O=C(N1CCCCC1)\C=C/C=C\c2cc3OCOc3cc2
InChIKey: MXXWOMGUGJBKIW-PORYWJCVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A <em>N</em>-acylpiperidine that is piperidine substituted by a (1<i>E</i>,3<i>E</i>)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at the nitrogen atom. It is an alkaloid isolated from the plant <em>Piper nigrum</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: naphthylmedetomidine
SMILES: n1c[nH]c(c1)C(c2c3c(ccc2)cccc3)C
InChIKey: DZSQSLQSMKNVBV-UHFFFAOYSA-N
Synonyms: naphthylmedetomidine, 137967-87-4, H8BQ8TGK5W, CHEMBL306751, 5-(1-(1-Naphthalenyl)ethyl)-1H-imidazole, 1H-Imidazole, 4-(1-(1-naphthalenyl)ethyl)-, 1H-Imidazole, 5-(1-(1-naphthalenyl)ethyl)-, 5-(1-naphthalen-1-ylethyl)-1H-imidazole, 4-(1-Naphthalen-1-yl-ethyl)-1H-imidazole, UNII-H8BQ8TGK5W, SCHEMBL1551477, SCHEMBL21401258, SCHEMBL31578481, DTXSID60276325, BDBM50036910, PD086311, 5-[1-(Naphthalen-1-yl)ethyl]-1H-imidazole, 4-(1-(naphthalene-1-yl) ethyl)-1h-imidazole, Q60539171
Theoretical properties:
molecular_formula: C15H14N2
molecular_weight: 222.28 g/mol
exact_mass: 222.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 28.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: enocitabine
SMILES: O=c1nc(NC(=O)CCCCCCCCCCCCCCCCCCCCC)ccn1[C@@H]2O[C@H](CO)[C@H]([C@@H]2O)O
InChIKey: SAMRUMKYXPVKPA-VFKOLLTISA-N
Synonyms: enocitabine, 55726-47-1, Sunrabin, Enocitabina, Enocitabinum, NSC-239336, DTXSID6046682, 9YVR68W306, N-(1-beta-D-Arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)docosanamide, DTXCID4026682, behenoyl ara-C, behenoyl cytarabine, N(4)-behenoyl ara-C, NSC239336, N(4)-behenoyl-1-beta-D-arabinofuranosylcytosine, RefChem:920968, N-(1-beta-D-arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)-docosanamide, BHAC, NCGC00167515-01, Behenoylcytosine arabinoside, C31H55N3O6, Docosanamide,N-(1-b-D-arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)-, N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]docosanamide, Enocitabine [INN:JAN], Enocitabinum [INN-Latin], Enocitabina [INN-Spanish], Sunrabin (TN), N(sup 4)-Behenoylcytosine arabinoside, NSC 239336, BRN 0772101, UNII-9YVR68W306, N(sup 4)-Behenoyl-1-beta-D-arabinofuranosylcytosine, Enocitabine (JAN/INN), ENOCITABINE [MI], ENOCITABINE [INN], ENOCITABINE [JAN], N(4)-behenoyl-1-beta-arabinofuranosylcytosine, n4-behenoyl-1-beta-d-arabinofuranosylcytosine, SCHEMBL7962, ENOCITABINE [MART.], ENOCITABINE [WHO-DD], CHEMBL2106589, SCHEMBL21051876, CHEBI:31537, GLXC-05978, EX-A2055, N-(1-((2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)docosanamide, Tox21_112513, AKOS016014098, Docosanamide, N-(1-beta-D-arabinofuranosyl-1,2-dihydro-2-oxo-4-pyrimidinyl)-, NE05152, NCGC00167515-03, N-{1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}docosanamide, CAS-55726-47-1, HY-123523, CS-0082897, D01633, SBI-0654125.0001, Q5379350, BRD-K32007074-001-01-1, BRD-K32007074-001-02-9, 1-beta-D-Arabinofuranosyl-4-docosanamidopyrimidin-2(1H)-one, N-(1-.BETA.-D-ARABINOFURANOSYL-1,2-DIHYDRO-2-OXO-4-PYRIMIDINYL)DOCOSANAMIDE, N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-4-yl]docosanamide
Theoretical properties:
molecular_formula: C31H55N3O6
molecular_weight: 565.8 g/mol
exact_mass: 565.40908648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 23
heavy_atom_count: 40
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Enocitabine is an organic molecular entity.
chembl: ENOCITABINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Enocitabine (INN, marketed under the brand name Sunrabin) is a nucleoside analog used as chemotherapy.
Sunrabin contains the emulsifier HCO-60, which can cause allergic reactions.
SMILES: O=C/1NC(C(=O)NCC(NC(=O)CC(N)C(O)CCN)C(=O)NC(C(NC(C(N\C1=C\NC(=O)N)=O)CO)=O)CO)C2NC(=NCC2)N
InChIKey: HPWIIERXAFODPP-NTUHNPAUSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: CIANOPRAMINE
SMILES: N#Cc1cc2N(c3c(cccc3)CCc2cc1)CCCN(C)C
InChIKey: LQXYCDLHSKICDY-UHFFFAOYSA-N
Synonyms: CIANOPRAMINE, 66834-24-0, Cianopramina, Cianopraminum, 3-cyano-imipramine, 02MNR4P2PM, RO 11-2464, DTXSID90216956, 3-cyanoimipramine, 5H-Dibenz(b,f)azepine-3-carbonitrile, 5-(3-(dimethylamino)propyl)-10,11-dihydro-, RefChem:126081, DTXCID20139447, 5-(3 (dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine-3-carbonitrile, cyanoimipramine, Cianopramine [INN], Cyanimipramine; Ro 11-2465, 11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepine-2-carbonitrile, 5-(3-(Dimethylamino)propyl)-10,11-dihydro-5H-dibenz(b,f)azepine-3-carbonitrile, Cianopraminum [INN-Latin], 5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenzo[b,f]azepine-3-carbonitrile, Cianopramina [INN-Spanish], UNII-02MNR4P2PM, Ro 112465, 5-[3-(Dimethylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepine-3-carbonitrile, CIANOPRAMINE [MART.], CIANOPRAMINE [WHO-DD], SCHEMBL209730, orb1702413, CHEMBL2106504, AKOS040746702, Ro-112465, FC171084, HY-101753, CS-0021841, NS00123275, Q1091386
Theoretical properties:
molecular_formula: C20H23N3
molecular_weight: 305.4 g/mol
exact_mass: 305.189197746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 30.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CIANOPRAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cianopramine (INN; development code Ro 11-2465; also known as 3-cyanoimipramine) is a tricyclic antidepressant related to imipramine that acts as a serotonin reuptake inhibitor and weak serotonin receptor antagonist. It was investigated for the treatment of depression but was never marketed.
Compound: Cyanopindolol
SMILES: O(c1c2c([nH]c(c2)C#N)ccc1)CC(O)CNC(C)(C)C
InChIKey: QXIUMMLTJVHILT-UHFFFAOYSA-N
Synonyms: Cyanopindolol, 69906-85-0, 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile, 4-(3-(tert-butylamino)-2-hydroxypropoxy)-1H-indole-2-carbonitrile, RefChem:129109, 4K0SD5SNFS, (+-)-Cyanopindolol, CYANOPINDOLOL(+/-), GTPL132, SCHEMBL353756, CHEMBL378501, orb2646175, SCHEMBL29386877, BDBM81499, CHEBI:125406, DTXSID201027570, NSC707473, PDSP1_001094, PDSP1_001601, PDSP2_001078, PDSP2_001585, CAS_155346, HY-W795507, NSC-707473, NSC_155346, 1H-Indole-2-carbonitrile, 4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-, NCI60_038172, CS-0877976, H49861, L000210, SR-01000597973, Q5197476, SR-01000597973-1, BRD-A47884604-001-01-7, BRD-A47884604-051-01-2, (+/-)4-(3-t-butylamino-2-hydroxypropoxy)-1h-indole-2-carbonitrile
Theoretical properties:
molecular_formula: C16H21N3O2
molecular_weight: 287.36 g/mol
exact_mass: 287.16337692 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 81.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-1H-indole-2-carbonitrile is a member of indoles.
chembl: CYANOPINDOLOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyanopindolol is a drug related to pindolol which acts as both a β1 adrenoceptor antagonist and a 5-HT1A receptor antagonist. Its radiolabelled derivative iodocyanopindolol has been widely used in mapping the distribution of beta adrenoreceptors in the body.
Compound: Leonurine
SMILES: O=C(OCCCCN=C(N)N)c1cc(OC)c(O)c(c1)OC
InChIKey: WNGSUWLDMZFYNZ-UHFFFAOYSA-N
Synonyms: Leonurine, 24697-74-3, 4-Guanidino-n-butyl syringate, 4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate, SCM-198, 09Q5W34QDA, DTXSID70179434, Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester, Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-((aminoiminomethyl)amino)butyl ester, RefChem:152774, DTXCID00101925, 4-GUANIDINOBUTYL 4-HYDROXY-3,5-DIMETHOXYBENZOATE, MFCD09839432, 4-carbamimidamidobutyl 4-hydroxy-3,5-dimethoxybenzoate, 4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate, 20027-21-8, 4-Guanidinobutyl 4-hydroxy-3,5-dimethoxybenzoate xhydrochloride, UNII-09Q5W34QDA, Leonurine?, Leonurine-hydrochloride, LEONURINE [MI], 4-guanidinobutyl 4-hydroxy-3,5-dimethoxy-benzoate, SCHEMBL2685302, SCHEMBL2685309, 4-guanidino-1-butanol syringate, CHEMBL1290284, CHEBI:80843, HY-N0741, MSK40158, s3890, AKOS015920020, AKOS025395615, Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine, CCG-267591, CS-6071, DS-1032, EBC-618587, FL73876, DA-54852, C16985, Q410290, SYRINGIC ACID .DELTA.-GUANIDINOBUTYL ESTER, (4-(4-HYDROXY-3,5-DIMETHOXYBENZOYLOXY)BUTYL)GUANIDINE, 4-{[amino(imino)methyl]amino} butyl-4-hydroxy-3,5-dimethoxybenzoate, 4-HYDROXY-3,5-DIMETHOXYBENZOIC ACID .DELTA.-GUANIDINOBUTYL ESTER
Theoretical properties:
molecular_formula: C14H21N3O5
molecular_weight: 311.33 g/mol
exact_mass: 311.14812078 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 22
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Leonurine is a trihydroxybenzoic acid.
chembl: LEONURINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Leonurine (also known as SCM-198 in research) is a pseudoalkaloid that has been isolated from Leonotis leonurus, Leonotis nepetifolia, Leonurus japonicus, Leonurus cardiaca (motherwort), Leonurus sibiricus, as well as other plants of family Lamiaceae. Leonurine is easily extracted into water.
Compound: FADROZOLE
SMILES: N#Cc1ccc(C2n3c(cnc3)CCC2)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Synonyms: FADROZOLE, 102676-47-1, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile, Fadrozol, Fadrozolum, Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-, H3988M64PU, DTXSID5034141, CGS020286A, Benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(1,5-a)pyridin-5-yl)-, 4-(5,6,7,8-Tetrahydroimidazo(1,5-a)pyridin-5-yl)benzonitrile, 4-(5,6,7,8-tetrahydroimidazo(5,1-f)pyridin-5-yl)benzonitrile, 4-(5,6,7,8-tetrahydroimidazo[5,1-f]pyridin-5-yl)benzonitrile, FAD286, CGS-020286A, RefChem:597144, DTXCID3014141, CGS16949A, FAD-286, Fadrozole [INN], CGS-16949A, MFCD02313480, CHEMBL9298, FAD 286A, 4-{5H,6H,7H,8H-imidazo[1,5-a]pyridin-5-yl}benzonitrile, Fadrozole (INN), Fadrozol [INN-Spanish], Fadrozolum [INN-Latin], 4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile;4-(5,6,7,8-Tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile, UNII-H3988M64PU, CCRIS 8823, FAD 286, FADRAZOLE, 5-p-cyanophenyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine, FADROZOLE [MI], FADROZOLE [WHO-DD], Fadrozole (CGS16949A), SCHEMBL25491, MLS006010399, BDBM8611, GTPL8311, orb1299988, CHEBI:94355, CLPFFLWZZBQMAO-UHFFFAOYSA-N, GLXC-08096, HMS5086P19, CEA67647, CGS 16949 A, EX-A2624, Benzonitrile,4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)-, EBC-06085, HY-14247A, s9519, AKOS015904403, CS-7759, NCGC00390223-01, AC-35856, AS-76077, SMR004701403, NS00008735, D07940, EN300-114143, W18624, SR-01000945263, Q5429279, SR-01000945263-1, BRD-A25619068-003-01-8, BRD-A25619068-003-03-4, Z1430598234, 5-(4-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine, 5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]-pyridine, 5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine, 5-(p-Cyanophenyl)-5,6,7,8-tetrahydroimidazol[1,5-a]pyridine, 5-(p-cyanophenyl)5,6,7,8-tetrahydroimidazo[1,5-a]pyridine, (+)-5-(p-cyanophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine, (+/-)-P-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)BENZONITRILE, BENZONITRILE, 4-(5,6,7,8-TETRAHYDROIMIDAZO(1,5-A)PYRIDIN-5-YL)-, (+/-)-
Theoretical properties:
molecular_formula: C14H13N3
molecular_weight: 223.27 g/mol
exact_mass: 223.110947427 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 41.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile is an imidazopyridine.
chembl: FADROZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fadrozole (INNTooltip International Nonproprietary Name), sold under the brand name Afema (by Novartis), is a selective, nonsteroidal aromatase inhibitor which is or has been used in Japan for the treatment of breast cancer.
Compound: RTI-150
SMILES: O=C(OC1CCC1)[C@H]2[C@@H](c3ccc(C)cc3)C[C@H]4N([C@@H]2CC4)C
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Synonyms: RTI-150, Y8KCN7S6KE, 752958-88-6, CHEMBL1812740, (1R,2S,3S,5S)-Cyclobutyl 8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylate, 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-methyl-3-(4-methylphenyl)-, cyclobutyl ester, (1R,2S,3S,5S)-, Cyclobutyl (1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo(3.2.1)octane-2-carboxylate, UNII-Y8KCN7S6KE, SCHEMBL20942833, EX-A6913, BDBM50349804, Q7277829
Theoretical properties:
molecular_formula: C20H27NO2
molecular_weight: 313.4 g/mol
exact_mass: 313.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: RTI(-4229)-150, ((−)-2β-Carbocyclobutoxy-3β-(4-methylphenyl)tropane) is a phenyltropane derivative which acts as a potent dopamine reuptake inhibitor and stimulant drug. It is around 5x more potent than cocaine, but is more selective for the dopamine transporter relative to the other monoamine transporters. RTI-150 has a fast onset of effects and short duration of action, and its abuse potential in animal studies is similar to that of cocaine itself; its main application in scientific research has been in studies investigating the influence of pharmacokinetics on the abuse potential of stimulant drugs, with the rapid entry of RTI-150 into the brain thought to be a key factor in producing its high propensity for development of dependence in animals. RTI-150 is not explicitly illegal anywhere in the world, but its similar structure and pharmacological activity to cocaine makes it possible that it would be considered a controlled substance analogue in countries such as the US, Canada, Australia and New Zealand which have controlled substance analogue legislation.
Compound: SCHEMBL14183811
SMILES: o1nc(C)nc1[C@H]2[C@@H](c3ccccc3)CC4N(C2CC4)C
InChIKey: QSHBOMWRGOGQOF-KNIAUWFNSA-N
Synonyms: SCHEMBL14183811
Theoretical properties:
molecular_formula: C17H21N3O
molecular_weight: 283.37 g/mol
exact_mass: 283.168462302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 42.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: