JAZL/ChemGist-CHON huggingface dataset:
Compound: Trimopam
SMILES: O(c1c(OC)cc2CCN(CC(c2c1)c3ccccc3)C)C
InChIKey: ICPHJSKVAZMKIV-UHFFFAOYSA-N
Synonyms: Trimopam, 20012-08-2, Sch-12679, N-Methyl-1-phenyl-7,8-dimethoxy-2,3,4,5-tetrahydro-3-benzazepine, 2,3,4,5-Tetrahydro-7,8-dimethoxy-3-methyl-1-phenyl-1H-3-benzazepine, d-7,8-Dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine, RefChem:191832, 7,8-Dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine, CHEMBL343569, 7,8-dimethoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine, 7,8-dimethoxy-3-methyl-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine, 1H-3-Benzazepine, 2,3,4,5-tetrahydro-7,8-dimethoxy-3-methyl-1-phenyl-, orb1694997, SCHEMBL11704977, ICPHJSKVAZMKIV-UHFFFAOYSA-N, BDBM50067817, AKOS040754265, NCGC00162352-01, DB-229596, Q18394827, N-methyl-1-phenyl-7,8-dimethoxy-2,3,4,5-tetra-hydro-3-benzazepine, 7,8-dimethoxy-3-methyl-1-phenyl-2,3,4,5- tetrahydro-1H-3-benzazepine, 1H-3-Benzazepine, 2,3,4,5-tetrahydro-7,8-dimethoxy-3-methyl-1-phenyl-, (+)-
Theoretical properties:
molecular_formula: C19H23NO2
molecular_weight: 297.4 g/mol
exact_mass: 297.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 21.7 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: Dolcental
SMILES: O=C(OC1(C#C)CCCCC1)NC(=O)N
InChIKey: CQVLNDZXTPGTFD-UHFFFAOYSA-N
Synonyms: Dolcental, ALLOPHANIC ACID, 1-ETHYNYLCYCLOHEXYL ESTER, 562-94-7, Carbamic acid, (aminocarbonyl)-, 1-ethynylcyclohexyl ester, DTXSID80204741, RefChem:1080848, DTXCID10127232, Clocental, UX2C2JZD57, 1-Ethynylcyclohexyl allophanate, (1-ethynylcyclohexyl) N-carbamoylcarbamate, 1-Aethinyl-cyclohexyl-allophanat-(1), Cyclohexanol, 1-ethynyl-, allophanate, BRN 3316756, Docental, 1-Aethinyl-cyclohexyl-allophanat-(1) [German], 1-Ethynylcyclohexyl N-carbamoylcarbamate, UNII-UX2C2JZD57, 4-06-00-00350 (Beilstein Handbook Reference), 1-Ethynylcyclohexyl carbamoylcarbamate
Theoretical properties:
molecular_formula: C10H14N2O3
molecular_weight: 210.23 g/mol
exact_mass: 210.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 81.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Clocental (dolcental) is a carbamate-derived sedative hypnotic.
Compound: MEDRYLAMINE
SMILES: O(C(c1ccc(OC)cc1)c2ccccc2)CCN(C)C
InChIKey: BXCMCXBSUDRYPF-UHFFFAOYSA-N
Synonyms: MEDRYLAMINE, 524-99-2, Medrilamina, Medrylaminum, 5R003655CR, RefChem:1060536, 2-((4-Methoxyphenyl)phenylmethoxy)-N,N-dimethylethanamine, 208-368-6, 2-[(4-methoxyphenyl)-phenyl-methoxy]-N,N-dimethyl-ethanamine, 2-[(4-methoxyphenyl)-phenylmethoxy]-N,N-dimethylethanamine, 2-((4-Methoxyphenyl)(phenyl)methoxy)-N,N-dimethylethan-1-amine, {2-[(4-METHOXYPHENYL)(PHENYL)METHOXY]ETHYL}DIMETHYLAMINE, Medrilamina [INN-Spanish], Medrylamine [INN:DCF], Medrylaminum [INN-Latin], Medrylamin, 2-[(4-Methoxyphenyl)(phenyl)methoxy]-N,N-dimethylethan-1-amine, UNII-5R003655CR, EINECS 208-368-6, MEDRYLAMINE [MI], MEDRYLAMINE [INN], MEDRYLAMINE [WHO-DD], SCHEMBL142910, CHEMBL2104714, DTXSID10862116, BXCMCXBSUDRYPF-UHFFFAOYSA-N, CHEBI:135181, Ethanamine, 2-((4-methoxyphenyl)phenylmethoxy)-N,N-dimethyl-, MFCD00865690, AKOS030227994, AS-70946, NS00043367, A10826, Q18389631, {2-[(4-Methoxyphenyl)phenylmethoxy]ethyl}dimethylamine, 2-(p-Methoxy-alpha-phenylbenzyloxy)-N,N-dimethylethylamine, 2-(P-METHOXY-.ALPHA.-PHENYLBENZYLOXY)-N,N-DIMETHYLETHYLAMINE, Medrilamina, Medrylaminum, MEDRYLAMINE, Antihistamine compound, Medrylaminum [INN-Latin], Medrilamina [INN-Spanish], UNII-5R003655CR, AIDS033077, AIDS-033077, CID10669, EINECS 208-368-6, {2-[(4-Methoxyphenyl)phenylmethoxy]ethyl}dimethylamine, 524-99-2
Theoretical properties:
molecular_formula: C18H23NO2
molecular_weight: 285.4 g/mol
exact_mass: 285.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Medrylamine is a diarylmethane.
chembl: MEDRYLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Medrylamine is an antihistamine related to diphenhydramine.
Compound: PHENBENZAMINE
SMILES: N(c1ccccc1)(Cc2ccccc2)CCN(C)C
InChIKey: CHOBRHHOYQKCOU-UHFFFAOYSA-N
Synonyms: PHENBENZAMINE, Antergan, Lergitin, Bridal, 961-71-7, Dimetina, PM245, PM 245, 2339 RP, RP 2339, Ethylenediamine, N-benzyl-N',N'-dimethyl-N-phenyl-, 733W48NG2Q, PM-245, DTXSID3043863, N,N-DIMETHYL-N'-PHENYL-N'-PHENYLMETHYL-1,2-ETHANEDIAMINE, RefChem:172649, DTXCID1023863, N-Benzyl-N',N'-dimethyl-N-phenylethylenediamine, N'-benzyl-N,N-dimethyl-N'-phenylethane-1,2-diamine, 1,2-ETHANEDIAMINE, N1,N1-DIMETHYL-N2-PHENYL-N2-(PHENYLMETHYL)-, NCI-C60719, BRN 2738634, UNII-733W48NG2Q, 1,2-Ethanediamine, N,N-dimethyl-N'-phenyl-N'-(phenylmethyl)-, SCHEMBL94485, 4-12-00-02324 (Beilstein Handbook Reference), PHENBENZAMINE [WHO-DD], CHEMBL157118, SCHEMBL7565830, CHEBI:135041, benzyl-(2-dimethylaminoethyl)-phenyl-amine, Q18388093, N~1~-Benzyl-N~2~,N~2~-dimethyl-N~1~-phenylethane-1,2-diamine
Theoretical properties:
molecular_formula: C17H22N2
molecular_weight: 254.37 g/mol
exact_mass: 254.178298710 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 354 to 356 °F at 7 mmHg (NTP, 1992)
density: 1.019 (NTP, 1992) - Denser than water; will sink
Descriptions:
pubchem: Phenbenzamine is an aromatic amine.
chembl: ANTERGAN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenbenzamine, sold under the brand name Antergan and known by the former developmental code name RP-2339, is an antihistamine of the ethylenediamine class which also has anticholinergic properties. It was introduced in 1941 or 1942 and was the first antihistamine to be introduced for medical use. Soon following its introduction, phenbenzamine was replaced by another antihistamine of the same class known as mepyramine (pyrilamine; Neoantergan). Following this, other antihistamines, such as diphenhydramine, promethazine, and tripelennamine, were developed and introduced. Owing to their sedative effects, phenbenzamine and promethazine were assessed in the treatment of manic depression in France in the 1940s and were regarded as promising therapies for such purposes. Whereas phenbenzamine was the first clinically useful antihistamine, piperoxan was the first compound with antihistamine properties to be discovered and was synthesized in the early 1930s.
Compound: ISOBUCAINE
SMILES: O=C(OCC(NCC(C)C)(C)C)c1ccccc1
InChIKey: YGSFZBYOMFZJPV-UHFFFAOYSA-N
Synonyms: ISOBUCAINE, 14055-89-1, 2XV8GIV746, DTXSID20161440, RefChem:1056905, DTXCID8083931, 1-Propanol, 2-methyl-2-((2-methylpropyl)amino)-, 1-benzoate, [2-methyl-2-(2-methylpropylamino)propyl] benzoate, UNII-2XV8GIV746, 2-methyl-2-[(2-methylpropyl)amino]propyl benzoate, CHEMBL2111069, SCHEMBL29353890, 2-(Isobutylamino)-2-methylpropyl benzoate, [2-Methyl-2-(2-methylpropylamino)propyl]benzoate, Q18385208, 2-(ISOBUTYLAMINO)-2-METHYL-1-PROPANOL BENZOATE (ESTER), 1-PROPANOL, 2-METHYL-2-((2-METHYLPROPYL)AMINO)-, BENZOATE (ESTER)
Theoretical properties:
molecular_formula: C15H23NO2
molecular_weight: 249.35 g/mol
exact_mass: 249.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 18
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ISOBUCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Isobucaine is a local anesthetic.
Compound: PIRIDOCAINE
SMILES: O=C(OCCC1NCCCC1)c2c(N)cccc2
InChIKey: BMIJYAZXNZEMLI-UHFFFAOYSA-N
Synonyms: PIRIDOCAINE, Lucaine, Piridocaine [INN], piridocaina, PT-14, UNII-488S0H4SQF, 488S0H4SQF, 2-Piperidineethanol anthranilate, PD-14, PIRIDOCAINE [MI], 2-Piperidineethanol 2-aminobenzoate (ester), anthranilic acid 2-(2-piperidyl)ethyl ester, PIPERIDINEETHANOL ANTHRANILATE, 2-PIPERIDINEETHANOL, 2-(2-AMINOBENZOATE), .BETA.-(2-PIPERIDYL)ETHYL O-AMINOBENZOATE, piridocainum, RefChem:174532, BETA-(2-PIPERIDYL)ETHYL O-AMINOBENZOATE, 87-21-8, 2-piperidin-2-ylethyl 2-aminobenzoate, 2-(piperidin-2-yl)ethyl 2-aminobenzoate, SCHEMBL26176, CHEMBL2110989, CHEBI:135011, DTXSID601024704, NS00120444, Q18388718
Theoretical properties:
molecular_formula: C14H20N2O2
molecular_weight: 248.32 g/mol
exact_mass: 248.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 64.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Piridocaine is a benzoate ester.
chembl: PIRIDOCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piridocaine is a local anesthetic.
Compound: Homophthalic acid
SMILES: O=C(O)c1c(cccc1)CC(=O)O
InChIKey: ZHQLTKAVLJKSKR-UHFFFAOYSA-N
Synonyms: Homophthalic acid, 89-51-0, 2-(Carboxymethyl)benzoic acid, Benzeneacetic acid, 2-carboxy-, 2-Carboxybenzeneacetic acid, (2-Carboxyphenyl)acetic acid, 3GE2MUV5GV, NSC-15185, DTXSID4058990, RefChem:146759, DTXCID8048658, 201-913-9, 2-Carboxyphenylacetic acid, (o-Carboxymethyl)benzoic acid, MFCD00004326, o-Toluic acid, alpha-carboxy-, Toluene-alpha,2-dicarboxylic acid, .alpha.-Carboxy-o-toluic acid, MLS000080552, o-Toluic acid, .alpha.-carboxy-, Toluene-.alpha.,2-dicarboxylic acid, SMR000035334, alpha-Carboxy-o-toluic acid, Homophthalicacid, EINECS 201-913-9, NSC 15185, BRN 1872069, 2-Carboxymethyl-benzoic acid, homopthalic acid, 2-(2-Carboxyphenyl)acetic acid, a-Carboxy-o-toluic acid, Homophthalic acid, 98%, UNII-3GE2MUV5GV, ChemDiv2_003450, o-Carboxybenzeneacetic acid, 2-carboxymethylbenzoic acid, SCHEMBL27477, Phenacetic acid, 2-carboxy-, 4-09-00-03343 (Beilstein Handbook Reference), cid_66643, I+/--Carboxy-o-toluic acid, 2-(carboxymethyl)-benzoic acid, Homophthalic diacid (anhydride), SCHEMBL6713227, CHEMBL1229545, SCHEMBL11443185, BDBM33525, 2-(Carboxymethyl)benzoic acid #, HMS1378M18, HMS2404J09, NSC15185, NSC401692, SBB068822, STK720145, AKOS000118873, 2-(2-hydroxy-2-oxoethyl)benzoic acid, CCG-202892, CS-W017223, FS-4160, NSC-401692, PB47625, SY048558, DB-057136, ST4133884, EU-0099869, NS00039333, T0262, EN300-19555, C-1900, AC-907/25014248, AE-641/30105040, F209824, SR-01000597071, SR-01000597071-1, Q19597515, alpha-Carboxy-o-toluic acid, 2-Carboxyphenylacetic acid, F0913-5457, Z104474214
Theoretical properties:
molecular_formula: C9H8O4
molecular_weight: 180.16 g/mol
exact_mass: 180.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: 2-CARBOXYBENZENEACETIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Homophthalic acid is a dicarboxylic acid with the formula C6H4(CO2H)CH2CO2H.  It is a colorless solid.  The compounds can be prepared by the Willgerodt reaction from 2-acetylbenzoic acid.
One of the uses is in the preparation of the NSAID tesicam.
Compound: Propoxate
SMILES: O=C(OCCC)c1n(cnc1)C(c2ccccc2)C
InChIKey: LKGPZAQFNYKISK-UHFFFAOYSA-N
Synonyms: Propoxate, 7036-58-0, Propoxato, propyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate, Propoxatum, R 7464, DTXSID7057810, M42D353K88, DTXCID1031599, R-7464, RefChem:176451, R7464, 230-316-6, Propoxate [INN], propyl 3-(1-phenylethyl)imidazole-4-carboxylate, Propoxatum [INN-Latin], Propoxato [INN-Spanish], UNII-M42D353K88, EINECS 230-316-6, SCHEMBL1817957, CHEMBL2106518, LKGPZAQFNYKISK-UHFFFAOYSA-N, HAA03658, KBA48291, Tox21_113881, MFCD00864447, AKOS027384337, NCGC00253768-01, SY353246, CAS-7036-58-0, NS00044529, propyl1-(1-phenylethyl)-1H-imidazole-5-carboxylate, Q20539240, (+-)-Propyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate, Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, propyl ester, 1H-IMIDAZOLE-5-CARBOXYLIC ACID, 1-(1-PHENYLETHYL)-, PROPYL ESTER, 1H-IMIDAZOLE-5-CARBOXYLIC ACID, 1-(1-PHENYLETHYL)-, PROPYL ESTER, (+/-)-
Theoretical properties:
molecular_formula: C15H18N2O2
molecular_weight: 258.32 g/mol
exact_mass: 258.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 44.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PROPOXATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: CF3-Propoxate is an anesthetic drug related to etomidate and its propyl homologue propoxate, which has been sold as a designer drug as an active ingredient in e-cigarette liquids marketed under names such as space oil or kpods. It has a 3,3,3-trifluoropropyl ester group in place of the propyl ester of propoxate.
Compound: Losoxantrone
SMILES: O=C1c2c(O)cccc2-c3nn(c4c3c1c(NCCNCCO)cc4)CCNCCO
InChIKey: YROQEQPFUCPDCP-UHFFFAOYSA-N
Synonyms: Losoxantrone, Anthrapyrazolone, 88303-60-0, bianthrazole, losoxantrona, 47KPH00809, DTXSID60236949, C-1941, 7-hydroxy-2(2-((2-hydroxyethyl) amino) ethyl)5-(2-((2-hydroxyethyl)amino)ethyl)amino anthra(1,9-cd)pyrazole-6(2H)-one, losoxantronum, 7-Hydroxy-2-(2-(2-hydroxy-ethylamino)-ethyl)-5-(2-(2-hydroxy-ethylamino)-ethylamino)-2H-dibenzo(cd,g)indazol-6-one, 7-Hydroxy-2-[2-(2-hydroxy-ethylamino)-ethyl]-5-[2-(2-hydroxy-ethylamino)-ethylamino]-2H-dibenzo[cd,g]indazol-6-one, RefChem:154118, DTXCID40159440, Biantrazole, CI-941, CHEMBL83520, Anthra-941, Bianthrazole; Biantrazole; C 1941; Losoxantrone, 6-hydroxy-14-[2-(2-hydroxyethylamino)ethyl]-10-[2-(2-hydroxyethylamino)ethylamino]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-8-one, Losoxantrone [INN:BAN], 7-Hydroxy-2-{2-[(2-hydroxyethyl)amino]ethyl}-5-({2-[(2-hydroxyethyl)amino]ethyl}amino)dibenzo[cd,g]indazol-6(2H)-one, NSC357885, UNII-47KPH00809, 7-Hydroxy-2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)dibenzo[cd,g]indazol-6(2H)-one, LOSOXANTRONE [INN], SCHEMBL61319, 7-Hydroxy-2-[2-(2-hydroxyethylamino)ethyl]-5-[2-(2-hydroxyethylamino)ethylamino]anthra[1,9-cd]pyrazol-6(2H)-one, LOSOXANTRONE [WHO-DD], SCHEMBL29360703, BDBM50240660, Anthra(1,9-cd)pyrazol-6(2H)-one, 7-hydroxy-2-(2-((2-hydroxyethyl)amino)ethyl)-5-((2-((2-hydroxyethyl)amino)ethyl)amino)-, NCI60_003246, NS00127019, Q21098832, hydroxy-[2-(2-hydroxyethylamino)ethyl]-[2-(2-hydroxyethylamino)ethylamino][?]one, 7-HYDROXY-2-(2-((2-HYDROXYETHYL)AMINO)ETHYL)-5-((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)ANTHRA(1,9-CD)PYRAZOL-6(2H)-ONE, ANTHRA(1,9-CD)PYRAZOL-6(2H)-ONE, 7-HYDROXY-2-(2-((2-HYDROXYETHYL)AMINO)ETHYL)-5-((2-((2-HYDROXYETHYL)AMINO)ETHYL)AMINO)
Theoretical properties:
molecular_formula: C22H27N5O4
molecular_weight: 425.5 g/mol
exact_mass: 425.20630436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 31
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LOSOXANTRONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Losoxantrone (biantrazole) is an anthroquinone anthrapyrazole antineoplastic agent and analog of mitoxantrone. It is also sometimes known as DuP 941.
Compound: CRISNATOL
SMILES: OCC(NCc1c2c(c3ccc4c(c3c1)cccc4)cccc2)(CO)C
InChIKey: SBRXTSOCZITGQG-UHFFFAOYSA-N
Synonyms: CRISNATOL, 96389-68-3, Crisnatolum, 2J71UR51UE, BW A770U, DTXSID10242217, 1,3-Propanediol, 2-((6-chrysenylmethyl)amino)-2-methyl-, 1,3-Propanediol, 2-[(6-chrysenylmethyl)amino]-2-methyl-, BWA770U mesylate, RefChem:919190, BWA770U, DTXCID10164708, 2-(6-(chrysenylmethyl)amino)-2-methyl-1,3-propanediol, Crisnatol [INN], 2-(chrysen-6-ylmethylamino)-2-methylpropane-1,3-diol, Crisnatolum [Latin], 2-((6-chrysenylmethyl)amino)-2-methyl-1,3-propanediol, UNII-2J71UR51UE, SCHEMBL15990, CHEMBL61495, orb1744351, SBRXTSOCZITGQG-UHFFFAOYSA-N, 2-{[(CHRYSEN-6-YL)METHYL]AMINO}-2-METHYLPROPANE-1,3-DIOL, HY-108999A, DA-52134, MS-25306, CS-0619908, NS00125231, 2-(6-chrysenylmethylamino)-2-methylpropane-1,3diol, Q18559330
Theoretical properties:
molecular_formula: C23H23NO2
molecular_weight: 345.4 g/mol
exact_mass: 345.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CRISNATOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Crisnatol (BW-A770U) is an experimental anticancer agent known for its potential in inhibiting the growth of various solid tumors. Research has indicated that crisnatol acts as a DNA-intercalating agent, thereby disrupting the replication process in cancer cells. A Phase I clinical trial was conducted to assess its safety profile, pharmacokinetics, and potential efficacy in patients with solid malignancies. This study highlighted the drug's ability to inhibit tumor growth, although associated toxicities were observed, necessitating further research to optimize its therapeutic window.
Compound: Lunamarine
SMILES: O=c1c2c(n(C)c(c1)-c3cc4OCOc4cc3)cc(OC)cc2
InChIKey: GOMVNCXQVLUIGA-UHFFFAOYSA-N
Synonyms: Lunamarine, 483-52-3, CFJ8Y4H85E, 2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-methyl-4(1H)-quinolinone, DTXSID70332007, 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methyl-quinolin-4-one, 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methylquinolin-4-one, RefChem:1060607, DTXCID70283101, Lunamarin, UNII-CFJ8Y4H85E, Oprea1_078118, C10713, 2-Benzo(1,3)dioxol-5-yl-7-methoxy-1-methyl-quinolin-4-one, 4(1H)-Quinolinone, 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methyl-, AC1L9DNK, Lunamarine(6CI), CHEBI:6565, orb2802476, Q18559323, 2-benzo[1,3]dioxol-5-yl-7-methoxy-1-methylquinolin-4-one, 2-(2H-1,3-Benzodioxol-5-yl)-7-methoxy-1-methylquinolin-4(1H)-one, 2-(Benzo[d][1,3]dioxol-5-yl)-7-methoxy-1-methylquinolin-4(1H)-one
Theoretical properties:
molecular_formula: C18H15NO4
molecular_weight: 309.3 g/mol
exact_mass: 309.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lunamarine is a member of quinolines.
wikipedia: Lunamarine (punarnavine) is a quinolone alkaloid present in Boerhavia diffusa (punarnava).
The compound has shown some in vitro anticancer, antiestrogenic, immunomodulatory, and anti-amoebic activity (particularly against Entamoeba histolytica).
SMILES: O=C(O)CCC/C=C\C/C=C\C\C=C/C=C/[C@@H](O)CCCCC
InChIKey: JSFATNQSLKRBCI-VAEKSGALSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An optically active form of 15-HETE having 15(<i>S</i>)-configuration..
chembl: ICOMUCRET is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Ciclafrine
SMILES: O1C2(NCC1c3cc(O)ccc3)CCCCCC2
InChIKey: AJNAKEPPGKJNKU-UHFFFAOYSA-N
Synonyms: Ciclafrine, 55694-98-9, Ciclafrina, Ciclafrine [INN], 3-(1-oxa-4-azaspiro[4.6]undecan-2-yl)phenol, 76HZX0GVCD, Ciclafrinum, UNII-76HZX0GVCD, m-1-Oxa-4-azaspiro(4,6)undec-2-ylphenol, 3-(1-Oxa-4-azaspiro(4,6)undec-2-yl)phenol, SCHEMBL1404225, CHEMBL2110798, DTXSID60971060, M-1-OXA-4-AZASPIRO(4.6)UNDEC-2-YLPHENOL, Q19596372, PHENOL, 3-(1-OXA-4-AZASPIRO(4.6)UNDEC-2-YL)-
Theoretical properties:
molecular_formula: C15H21NO2
molecular_weight: 247.33 g/mol
exact_mass: 247.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CICLAFRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ciclafrine (INNTooltip International Nonproprietary Name; developmental code names Go 3026A, W-43026A) is a sympathomimetic and antihypotensive agent of the phenethylamine family that was never marketed.
SMILES: O1C(N(C)C[C@H]1c2cc(O)ccc2)C(C)(C)C
InChIKey: ORIOFGXXYYXLNY-UEWDXFNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: BEREFRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Pivenfrine
SMILES: O=C(Oc1cc(ccc1)C(O)CNC)C(C)(C)C
InChIKey: DQCAWJLMFJKICG-UHFFFAOYSA-N
Synonyms: Pivenfrine, Pivenfrine [INN], 67577-23-5, RB4XQ0T71U, [3-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate, Pivalylphenylephrine, UNII-RB4XQ0T71U, Pivenfrina, Oprea1_599060, 71206-88-7, SCHEMBL2110144, CHEMBL2107163, DTXSID80867279, NS00121103, Q19598647, (+-)-m-(1-Hydroxy-2-(methylamino)ethyl)phenyl pivalate, (- )-m-(1-Hydroxy-2-(methylamino)ethyl)phenyl pivalate., 3-[1-HYDROXY-2-(METHYLAMINO)ETHYL]PHENYL 2,2-DIMETHYLPROPANOATE, Propanoic acid, 2,2-dimethyl-, 3-(1-hydroxy-2-(methylamino)ethyl)phenyl ester
Theoretical properties:
molecular_formula: C14H21NO3
molecular_weight: 251.32 g/mol
exact_mass: 251.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIVENFRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pivenfrine (INNTooltip International Nonproprietary Name), also known as pivalylphenylephrine or phenylephrine pivalate, is a sympathomimetic and mydriatic agent which was never marketed. It is the 3-pivalyl ester of phenylephrine. Pivenfrine has much greater lipophilicity than phenylephrine. Higher lipophilicity is known to greatly improve corneal permeability, as in dipivefrine (epinephrine dipivalate). Another related compound is etilefrine pivalate (ethylnorphenylephrine pivalate).
Compound: Morforex
SMILES: O1CCN(CCNC(Cc2ccccc2)C)CC1
InChIKey: ISEKMORYCCULAL-UHFFFAOYSA-N
Synonyms: Morforex, 41152-17-4, N-(2-morpholin-4-ylethyl)-1-phenylpropan-2-amine, O9J6ITY8UX, [2-(morpholin-4-yl)ethyl](1-phenylpropan-2-yl)amine, Morforex [INN:DCF], UNII-O9J6ITY8UX, MORFOREX [INN], SCHEMBL1818022, CHEMBL2105159, DTXSID30866035, AKOS012315708, NS00122344, EN300-1270352, 4-(2-((alpha-Methylphenethyl)amino)ethyl)morpholine, 4-(2-((alpha-Methylphenethyl)-amino)ethyl)morpholine, N-[2-(Morpholin-4-yl)ethyl]-1-phenylpropan-2-amine, Q19598008, Z1079104726, 4-(2-((.ALPHA.-METHYLPHENETHYL)AMINO)ETHYL)MORPHOLINE
Theoretical properties:
molecular_formula: C15H24N2O
molecular_weight: 248.36 g/mol
exact_mass: 248.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 24.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MORFOREX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Morforex (INN; Bo 637), also referable to as N-morpholinoethylamphetamine, is an anorectic which was never marketed.
It produces amphetamine as an active metabolite.