JAZL/ChemGist-CHON huggingface dataset:
Compound: Itopride
SMILES: O=C(NCc1ccc(OCCN(C)C)cc1)c2cc(OC)c(OC)cc2
InChIKey: QQQIECGTIMUVDS-UHFFFAOYSA-N
Synonyms: Itopride, 122898-67-3, Itax, itoprida, N-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-3,4-dimethoxybenzamide, 81BMQ80QRL, NSC-759643, DTXSID7048320, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide, N-(p-(2-(Dimethylamino)ethoxy)benzyl)veratramide, N-(p-(2-(dimethylamino)ethoxy)benzyl)veratramide hydrochloride, itopridum, N-((4-(2-(dimethylamino)ethoxy)phenyl)methyl)-3,4-dimethoxybenzamide, RefChem:150204, DTXCID5028295, N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide, Itopride [INN], n-{4-[2-(dimethylamino)ethoxy]benzyl}-3,4-dimethoxybenzamide, Itopride (INN), Itopride free base, SR-01000763470, NCGC00167529-01, UNII-81BMQ80QRL, N-[4-[2-(Dimethylamino)ethoxy]benzyl]-3,4-dimethoxybenzamide, 122898-67-3 (free base), ITOPRIDE [MI], ITOPRIDE [WHO-DD], SCHEMBL311309, orb1707202, CHEMBL2107457, CHEBI:94809, HY-B0732A, HMS2090M18, HMS3264A06, HMS3713O06, Pharmakon1600-01502353, STR09779, EBC-07163, MFCD00867431, NSC759643, STL483803, AKOS022172837, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxy-benzamide, CCG-213830, DB04924, NSC 759643, DB-041695, CS-0013633, NS00017269, D08094, AB00698504-07, AB00698504-09, AB00698504_10, EN300-6492966, L002674, Q4409774, SR-01000763470-3, SR-01000763470-4, BRD-K96740444-001-02-1, Z667612124
Theoretical properties:
molecular_formula: C20H26N2O4
molecular_weight: 358.4 g/mol
exact_mass: 358.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 26
topological_polar_surface_area: 60 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4-dimethoxybenzamide is a member of benzamides.
chembl: ITOPRIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Itopride (INN; brand name Ganaton) is a prokinetic benzamide derivative. These drugs inhibit dopamine and acetylcholine esterase enzyme and have a gastrokinetic effect. Itopride is indicated for the treatment of functional dyspepsia and other gastrointestinal conditions. It is a combined D2 receptor antagonist and acetylcholinesterase inhibitor. Itopride is the dimethoxy analog of trimethobenzamide.
Compound: Piroheptine
SMILES: N1(C(C(=C2c3c(cccc3)CCc4c2cccc4)CC1)C)CC
InChIKey: NKJQZSDCCLDOQH-UHFFFAOYSA-N
Synonyms: Piroheptine, 16378-21-5, Piroheptina, Piroheptinum, AR6Y753ARL, CHEBI:135287, 3-(10,11-dihydro-5H-dibenzo-(a,d)cycloheptan-5-ylidene)-1-ethyl-2-methylpyrrolidine, RefChem:174556, Piroheptine [INN], 3-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-1-ethyl-2-methylpyrrolidine, Piroheptine (INN), 1-ethyl-2-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)pyrrolidine, 3-(10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-ylidene)-1-ethyl-2-methylpyrrolidine, Pyrrolidine,3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-ethyl-2-methyl-, Piroheptinum [INN-Latin], UNII-AR6Y753ARL, Piroheptina [INN-Spanish], PIROHEPTINE [MI], SCHEMBL34782, PIROHEPTINE [WHO-DD], CHEMBL2106830, DTXSID30864672, NKJQZSDCCLDOQH-UHFFFAOYSA-N, NCGC00408838-01, D08395, Q7198067, 1-ethyl-2-methyl-3-{tricyclo[9.4.0.0(3),]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}pyrrolidine, 1-ethyl-2-methyl-3-{tricyclo[9.4.0.0,pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}pyrrolidine, PYRROLIDINE, 3-(10,11-DIHYDRO-5H-DIBENZO(A,D)CYCLOHEPTEN-5-YLIDENE)-1-ETHYL-2-METHYL-
Theoretical properties:
molecular_formula: C22H25N
molecular_weight: 303.4 g/mol
exact_mass: 303.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Piroheptine is a carbotricyclic compound and a N-alkylpyrrolidine. It has a role as an antiparkinson drug and a muscarinic antagonist. It is a conjugate base of a piroheptine(1+).
chembl: PIROHEPTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piroheptine (brand name Trimol) is an anticholinergic and antihistamine used as an antiparkinsonian agent.
Piroheptine was observed to prevent the reuptake of dopamine and is therefore a DRI.
Piroheptine comes from a family of drugs that includes pridefine and etifelmine.
SMILES: O=C(O)c1c(NC(=O)/C=C/c2cc(OC)c(OC)cc2)cccc1
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group.
chembl: TRANILAST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: 26758-53-2
SMILES: O=C(OC1C2CCN(C1)CC2)C(O)(c3ccccc3)C4CCCC4
InChIKey: RFXCNPOWSCFJCD-UHFFFAOYSA-N
Synonyms: 26758-53-2, Benzeneacetic acid, alpha-cyclopentyl-alpha-hydroxy-, 1-azabicyclo(2.2.2)oct-3-yl ester, RefChem:1078338, 3-Quinuclidinyl phenylcyclopentylglycolate, EA-3167, EA 3167, BRN 1550422, CHEMBL13050, SCHEMBL1234948, DTXSID60949567, MANDELIC ACID, alpha-CYCLOPENTYL-, 3-QUINUCLIDINYL ESTER, 1-Azabicyclo[2.2.2]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate, Q5322470, 1-Azabicyclo[2.2.2]octan-3-yl cyclopentyl(hydroxy)(phenyl)acetate, 1-Azabicyclo[2.2.2]octan-3-yl cyclopentyl(hydroxy)phenylacetate
Theoretical properties:
molecular_formula: C20H27NO3
molecular_weight: 329.4 g/mol
exact_mass: 329.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 49.8 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: EA-3167 is a potent and long-lasting anticholinergic deliriant drug, related to the chemical warfare agent 3-quinuclidinyl benzilate (QNB) and to the bronchodilator drug tiotropium bromide. It was developed under contract to Edgewood Arsenal during the 1960s as part of the US military chemical weapons program, in an attempt to develop non-lethal incapacitating agents. EA-3167 has identical effects to QNB (EA-2277), but is even more potent and longer-lasting, with an effective dose when administered by injection of as little as 2.5 μg/kg (i.e. 0.2 milligrams for an 80 kg person), and a duration of 120–240 hours (5–10 days). However unlike QNB, EA-3167 was never weaponized or manufactured in bulk.
Stereoisomers of EA-3167 have also been synthesized under the codename HL-031120.
Compound: Mozavaptan
SMILES: O=C(N1c2c(cccc2)C(N(C)C)CCC1)c3ccc(NC(=O)c4c(cccc4)C)cc3
InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N
Synonyms: Mozavaptan, 137975-06-5, Opc-31260, Opc 31260, Mozavaptane, DTXSID8057641, 17OJ42922Y, DTXCID9031430, 5-Dimethylamino-1-(4-(2-methylbenzoylamino)benzoyl)-2,3,4,5-tetrahydro-1H-benzazepine, N-(4-(((5RS)-5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide, mozavaptanum, N-(4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl)-2-methylbenzamide, N-[4-(5-dimethylamino2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide, RefChem:159855, Mozavaptan [INN], N-(4-(5-(dimethylamino)-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)phenyl)-2-methylbenzamide, MFCD00908918, C27H29N3O2, OPC31260, N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide, CHEMBL420762, Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl-, Benzamide, N-(4-((5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methyl-, Mozavaptan free base, UNII-17OJ42922Y, N-[4-[[5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methylbenzamide; OPC 31260;, 137975-06-5 (free base), MOZAVAPTAN [MI], MOZAVAPTAN [MART.], MOZAVAPTAN [WHO-DD], N-(4-((5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)carbonyl)phenyl)-2-methylbenzamide, GTPL2197, orb1300900, SCHEMBL1649322, SCHEMBL29388889, BDBM35714, CHEBI:135694, GLXC-05184, HMS5087K14, EX-A1127, MSK11406, Tox21_113926, s2920, AKOS015895761, AC-4255, CCG-268974, CS-6286, FD71413, SB18801, NCGC00262931-01, NCGC00262931-02, AS-35085, HY-18346, N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methyl-benzamide, N-{4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepine-1-carbonyl]phenyl}-2-methylbenzamide, CAS-137975-06-5, NS00126434, L001435, BRD-A31095847-001-02-3, Q12746116, N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]-2-methylbenzamide, N-[4-(5-Dimethylamino-2,3,4,5-tetrahydro-benzo[b]azepine-1-carbonyl)-phenyl]-2-methyl-benzamide
Theoretical properties:
molecular_formula: C27H29N3O2
molecular_weight: 427.5 g/mol
exact_mass: 427.22597718 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 32
topological_polar_surface_area: 52.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mozavaptan is a member of benzamides. It has a role as an aquaretic.
chembl: MOZAVAPTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Mozavaptan (INN) is a vasopressin receptor antagonist marketed by Otsuka. In Japan, it was approved in October 2006 for hyponatremia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH) due to ADH producing tumors.
Compound: Dimethylphenylpiperazinium
SMILES: [N+]1(CCN(c2ccccc2)CC1)(C)C
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Synonyms: Dimethylphenylpiperazinium, 1,1-Dimethyl-4-phenylpiperazinium, UNII-2FLS86GK2A, 2FLS86GK2A, Piperazinium, 1,1-dimethyl-4-phenyl-, DTXSID10150626, N,N-DIMETHYL-N'-PHENYLPIPERAZINIUM, PIPERAZINIUM, 1,1-DIMETHYL-4-PHENYL, 1,1-DIMETHYL-4-PHENYLPIPERAZINIUM ION, RefChem:134371, DTXCID5073117, 114-28-3, CHEMBL134752, Lopac-D-5891, cid_5911, Lopac0_000400, GTPL3967, SCHEMBL3453554, CHEBI:124985, 1,1-Dimethyl-4-phenyl-piperazinium, BDBM50061567, CCG-204493, MRF-0000344, 1,1-Dimethyl-4-phenyl-piperazin-1-ium, NCGC00015356-01, NCGC00015356-02, NCGC00015356-03, NCGC00015356-04, NCGC00015356-05, NCGC00015356-06, NCGC00015356-08, NCGC00021930-03, NCGC00163236-01, Q5277346
Theoretical properties:
molecular_formula: C12H19N2+
molecular_weight: 191.29 g/mol
exact_mass: 191.154823615 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,1-dimethyl-4-phenylpiperazin-1-ium is a member of piperazines.
chembl: DIMETHYLPHENYLPIPERAZINIUM is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dimethylphenylpiperazinium (DMPP) is a nicotinic acetylcholine receptor agonist which is selective for the ganglionic subtype. One of the earliest reports on the pharmacology of DMPP, describing it as a ganglion-stimulating, hypertensive agent, came from Graham Chen and his co-workers at Parke, Davis & Co. (Now Pfizer)
SMILES: O(c1cc(OC)ccc1)C(C/N=C(/N)\Cc2cc(ccc2)C)C
InChIKey: JRYTUFKIORWTNI-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: XYLAMIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: DOTARIZINE
SMILES: O1C(OCC1)(c2ccccc2)CCCN3CCN(C(c4ccccc4)c5ccccc5)CC3
InChIKey: LRMJAFKKJLRDLE-UHFFFAOYSA-N
Synonyms: DOTARIZINE, 84625-59-2, Dotarizina, Dotarizinum, IO7663S6D3, CHEBI:138033, DTXSID60233630, 1-(Diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)piperazine, 1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine, RefChem:135689, DTXCID90156121, 1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxalen-2-yl)propyl)piperazine, Dotarizine [INN], 1-benzhydryl-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine, Dotarizinum [Latin], Dotarizina [Spanish], UNII-IO7663S6D3, FI-6026, DOTARIZINE [MI], MLS006010920, SCHEMBL333044, orb1740900, CHEMBL2106316, Piperazine, 1-(diphenylmethyl)-4-(3-(2-phenyl-1,3-dioxolan-2-yl)propyl)-, DB06446, SMR002530536, DB-056814, NS00071660, Q5299417, 1-(Diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)]piperazine, 1-(Diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazin
Theoretical properties:
molecular_formula: C29H34N2O2
molecular_weight: 442.6 g/mol
exact_mass: 442.262028332 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 33
topological_polar_surface_area: 24.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dotarizine is an N-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT2) receptor antagonist used in the treatment of migraine. It has a role as a vasodilator agent, a calcium channel blocker and a serotonergic antagonist. It is a dioxolane, a N-alkylpiperazine and a cyclic ketal.
chebi: An <em>N</em>-alkylpiperazine in which the two amino hydrogens of piperazine have been replaced by diphenylmethyl and 3-(2-phenyl-1,3-dioxolan-2-yl)propyl groups. A calcium channel blocker and serotonin (5-HT<small><sub>2</sub></small>) receptor antagonist used in the treatment of migraine.
chembl: DOTARIZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dotarizine is a drug used in the treatment of migraine, which acts as a calcium channel blocker, and also as an antagonist at the 5HT2A receptor, and to a lesser extent at the 5HT1A and 5HT2C receptors. The anti-migraine action is thought to be due to its action as a vasodilator, but it also has some anxiolytic effects and blocks amnesia produced by electroconvulsive shock in animals.
Compound: quipazine
SMILES: n1c(N2CCNCC2)ccc3c1cccc3
InChIKey: XRXDAJYKGWNHTQ-UHFFFAOYSA-N
Synonyms: quipazine, 4774-24-7, 2-Piperazin-1-ylquinoline, 2-(1-Piperazinyl)quinoline, Quipazina, Quinoline, 2-(1-piperazinyl)-, Quipazinum, 4WCY05C0SJ, DTXSID3046952, RefChem:178376, DTXCID1026952, 2-Piperazin-1-yl-quinoline, 2-(piperazin-1-yl)quinoline, Quipazine [INN], 1-(2-Quinolinyl)piperazine, MFCD00242605, 1-(2-Quinolyl)piperazine, CHEMBL18772, 2-quinolylpiperazine, F3306-0004, 130895-61-3, Quipazinum [INN-Latin], Quipazina [INN-Spanish], 2-(1-Piperazinyl)chinolin, UNII-4WCY05C0SJ, BRN 0196945, Quizapine, 2-(1-PIPERAZINO)QUINOLINE, Spectrum_001733, Tocris-0629, piperazin-1-yl-quinoline, Prestwick0_000617, Prestwick1_000617, Prestwick2_000617, Prestwick3_000617, Spectrum2_001182, Spectrum3_001824, Spectrum4_001259, Lopac-Q-1004, Biomol-NT_000103, Lopac0_001019, Oprea1_342540, BSPBio_000554, BSPBio_003467, GTPL173, KBioGR_001818, KBioSS_002213, 1-(quinolin-2-yl)piperazine, 2-(1-piperazinyl)-quinoline, 5-23-03-00069 (Beilstein Handbook Reference), DivK1c_000911, SCHEMBL322181, SPBio_001223, SPBio_002773, 2-(piperazin-1-yl)-quinoline, BPBio1_000610, BPBio1_001393, orb1744248, SCHEMBL1366931, CHEBI:93368, KBio1_000911, KBio2_002213, KBio2_004781, KBio2_007349, KBio3_002971, NINDS_000911, XRXDAJYKGWNHTQ-UHFFFAOYSA-N, SMSSF-0056366, BDBM50014407, EBC-47141, SBB011283, STL308727, AKOS000124312, 2-Piperazin-1-yl-quinoline(Quipazine), AB05466, CCG-205099, HY-W028142, IDI1_000911, 2-Piperazin-1-yl-quinoline (Quipazine), NCGC00015872-01, NCGC00015872-02, NCGC00015872-03, NCGC00015872-04, NCGC00015872-06, NCGC00024694-01, NCGC00024694-02, NCGC00024694-03, AC-22858, AS-38262, SY238379, CAS-4774-24-7, SBI-0050992.P003, DB-021505, AB00053761, CS-0072166, ST50232723, EN300-39715, VU0005330-3, AB00053761-06, AB00053761_11, AB00053761_12, F227816, L000958, Q7272557, BRD-K77925998-001-01-3, BRD-K77925998-050-02-8, BRD-K77925998-050-14-3, BRD-K77925998-332-03-8, BRD-K77925998-332-04-6, BRD-K77925998-364-01-5
Theoretical properties:
molecular_formula: C13H15N3
molecular_weight: 213.28 g/mol
exact_mass: 213.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 28.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-(1-piperazinyl)quinoline is a member of piperazines and a member of pyridines.
chembl: QUIPAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Quipazine, also known as 1-(2-quinolinyl)piperazine (2-QP), is a serotonergic drug of the arylpiperazine family and an analogue of 1-(2-pyridinyl)piperazine which is used in scientific research. It was first described in the 1960s and was originally intended as an antidepressant but was never developed or marketed for medical use. The effects of quipazine in humans include nausea, vomiting, gastrointestinal disturbances, diarrhea, and, at higher doses, psychedelic effects. Quipazine may represent the prototype of a novel structural class of psychedelic drugs.
Compound: l-Stepholidine
SMILES: O(c1c(O)ccc2c1CN3CCc4c([C@@H]3C2)cc(O)c(c4)OC)C
InChIKey: JKPISQIIWUONPB-HNNXBMFYSA-N
Synonyms: l-Stepholidine, stepholidine, 16562-13-3, (-)-Stepholidine, 0UPX3E69W8, 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (13aS)-, (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol, DTXSID70937112, 6H-dibenzo(A,G)quinolizine-2,10-diol, 5,8,13,13A-tetrahydro-3,9-dimethoxy-, (13AS)-, (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinoline-2,10-diol, RefChem:185581, DTXCID401841122, l-SPD, MFCD00211195, (S)-3,9-Dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline-2,10-diol, S-Stepholidine, (12bS)-4,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-3,11-diol, (S)-(-)-Stepholidine, 3,9-Dimethoxy-13a-alpha-berbine-2,10-diol, UNII-0UPX3E69W8, orb105910, STEPHOLIDINE [WHO-DD], STEPHOLIDINE, (-)-, CHEMBL487387, GTPL8370, orb3027346, SCHEMBL10001966, SCHEMBL29414100, l-2,10-Dihydroxy-3,9-dimethyloxytetrahydropseudoberberine, HY-N6960, BDBM50378584, AKOS016843116, CS-1253, FS-7029, FS74167, (S)-3,9-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10-diol, 6H-Dibenzo(a,g)quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (S)-, HY-17415, 13a-alpha-BERBINE-2,10-DIOL, 3,9-DIMETHOXY-, Q27088886, 13A.ALPHA.-BERBINE-2,10-DIOL, 3,9-DIMETHOXY-, (13aS)-3,9-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10-diol, (13AS)-5,8,13,13A-TETRAHYDRO-3,9-DIMETHOXY-6H-DIBENZO(A,G)QUINOLIZINE-2,10-DIOL, L-Stepholidine; 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (13aS)-; 13aa-Berbine-2,10-diol, 3,9-dimethoxy- (8CI); 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (S)-; (13aS)-5,8,13,13a-Tetrahydro-3,9-dimethoxy
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: STEPHOLIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: (−)-Stepholidine is a protoberberine alkaloid found in the plant Stephania intermedia.
Stepholidine activity includes dual D2 receptor antagonist and D1 receptor agonist, and has shown antipsychotic activity in animal studies.
Compound: Spiroxatrine
SMILES: O=C1NCN(C12CCN(CC3Oc4c(cccc4)OC3)CC2)c5ccccc5
InChIKey: JVGBTTIJPBFLTE-UHFFFAOYSA-N
Synonyms: Spiroxatrine, 1054-88-2, Espiroxatrina, Spiroxatrinum, R 5188, SPIROXAMIDE, DR0QR50ALL, NSC-665322, DTXSID3045198, R-5188, DTXCID1025198, 8-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, 8-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one, RefChem:184962, Spiroxatrine (R 5188), Spiroxatrine [INN], 8-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4,5]decan-4-one, 8-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, CHEMBL300555, NSC665322, NCGC00015908-05, Spiroxatrinum [INN-Latin], Espiroxatrina [INN-Spanish], CAS-1054-88-2, SR-01000075579, UNII-DR0QR50ALL, NSC 665322, Biomol-NT_000104, GTPL53, 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, Lopac0_001142, BPBio1_001395, orb1704044, SCHEMBL1255303, SCHEMBL23326247, CHEBI:91845, HMS2089G17, HMS3263F05, HMS3266D15, HMS3411K18, HMS3675K18, Tox21_110260, Tox21_501142, BDBM50020192, MFCD00055134, AKOS024458589, Tox21_110260_1, CCG-205216, LP01142, SDCCGSBI-0051109.P002, 1,3,8-Trianaspiro(4.5)decane-4-one,8-(1,4-benzodioxan-2-ylmethyl)-1-phenyl-, 8-(1,4-Benzodioxan-2-ylmethyl)-1-phenyl-1,3,8-trianaspiro(4,5)decane-4-one, 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenyl-2,4,8-triazaspiro[4.5]decan-1-one, NCGC00015908-03, NCGC00015908-04, NCGC00015908-06, NCGC00015908-07, NCGC00015908-08, NCGC00015908-09, NCGC00024696-02, NCGC00024696-03, NCGC00024696-04, NCGC00024696-05, NCGC00261827-01, AS-85140, HY-12706, NCI60_022532, DB-108293, EU-0101142, NS00122687, S-103, H37164, L001271, Q6592066, SR-01000075579-1, SR-01000075579-3, BRD-A72483914-001-01-1, BRD-A72483914-001-02-9, BRD-A72483914-001-03-7, 8-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
Theoretical properties:
molecular_formula: C22H25N3O3
molecular_weight: 379.5 g/mol
exact_mass: 379.18959167 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 54 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 8-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is a member of imidazolidines.
chembl: SPIROXATRINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Spiroxatrine (Spiroxamide, R5188) is a drug which acts as a selective antagonist at both the 5-HT1A receptor and the α2C adrenergic receptor. It is an analog of spiperone and also has some dopamine antagonist effects and a relatively weak opioid action.