JAZL/ChemGist-CHON huggingface dataset:
Compound: Testosterone ketolaurate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CC(=O)CCCCCCCCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: LTGBMQYUNNUCHA-DQUDHZTESA-N
Synonyms: Testosterone ketolaurate, 5874-98-6, Testosterone 3-oxododecanoate, Testosterone caprinoylacetate, Androdurin, Testosteroni ketolauras, Cetolaurato de testosterona, Ketolaurate de testosterone, Testosterone caprinoyl acetate, 1LOH6F419Q, DTXSID001024182, RefChem:1049358, DTXCID801508431, (17beta)-17-((1,3-Dioxododecyl)oxy)androst-4-en-3-one, 227-540-1, [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] 3-oxododecanoate, UNII-1LOH6F419Q, (17ss)-17-[(1,3-dioxododecyl)oxy]androst-4-en-3-one; Testosterone, 3-oxododecanoate (6CI,7CI,8CI); Androdurin; Testosterone 17-caprinoylacetate; Testosterone caprinoylacetate; Testosterone ketolaurate, EINECS 227-540-1, Testosteroni ketolauras [INN-Latin], Testosterone ketolaurate [USAN:INN], Ketolaurate de testosterone [INN-French], Cetolaurato de testosterona [INN-Spanish], Androst-4-en-3-one, 17-((1,3-dioxododecyl)oxy)-, (17beta)-, SCHEMBL668168, CHEMBL1697795, CHEBI:188784, LTGBMQYUNNUCHA-DQUDHZTESA-N, Testosterone ketolaurate (USAN/INN), TESTOSTERONE KETOLAURATE [INN], AKOS040754162, TESTOSTERONE KETOLAURATE [USAN], NS00046075, TESTOSTERONE CAPRINOYLACETATE [WHO-DD], D06085, (17?)-3-Oxoandrost-4-en-17-yl 3-oxododecanoate, Q27252583, ANDROST-4-EN-3-ONE, 17-((1,3-DIOXODODECYL)OXY)-, (17.BETA.)
Theoretical properties:
molecular_formula: C31H48O4
molecular_weight: 484.7 g/mol
exact_mass: 484.35526001 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 35
topological_polar_surface_area: 60.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Testosterone ketolaurate is a steroid ester.
chembl: TESTOSTERONE KETOLAURATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Testosterone ketolaurate (INN, USAN) (brand names Androdurin, Testosid-Depot (with testosterone propionate)), also known as testosterone caprinoylacetate, is an androgen and anabolic steroid medication and a testosterone ester. It was introduced in 1956. It was marketed both as an oil solution and as a crystalline aqueous suspension.
Compound: Europetin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2)OC)-c3cc(O)c(O)c(c3)O
InChIKey: BDZXSHDKBKYQKJ-UHFFFAOYSA-N
Synonyms: Europetin, 7-O-methylmyricetin, PC84K5ZS4X, 7-methylmyricetin, 3,5-Dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one, 3,5,3',4',5'-Pentahydroxy-7-methoxyflavone, 3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one, Flavone, 3,3',4',5,5'-pentahydroxy-7-methoxy-, CHEBI:145786, DTXSID80658068, 4H-1-Benzopyran-4-one, 3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-, 3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one, RefChem:139524, DTXCID90608817, 16280-27-6, UNII-PC84K5ZS4X, myricetin 7-O-methyl ether, CHEMBL5288812, 7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, SCHEMBL12640013, BDBM50405475, LMPK12112664, FE76649, PD194934, Q5413727
Theoretical properties:
molecular_formula: C16H12O8
molecular_weight: 332.26 g/mol
exact_mass: 332.05321734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-O-methylmyricetin is a monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group. It has a role as a plant metabolite. It is a monomethoxyflavone and a pentahydroxyflavone. It is functionally related to a myricetin.
chebi: A monomethoxyflavone that is myricetin in which the hydroxy group at position 7 is substituted by a methoxy group.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Europetin is an O-methylated flavonol. It can be found in Plumbago europaea and it can be prepared synthetically.
Compound: mearnsetin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2)O)-c3cc(O)c(OC)c(c3)O
InChIKey: HKEQVXVLTOSXLQ-UHFFFAOYSA-N
Synonyms: mearnsetin, 16805-10-0, 8NQ5Q3Q5ES, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxychromen-4-one, DTXSID20438720, RefChem:156176, DTXCID80389542, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-4h-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3,5-dihydroxy-4-methoxyphenyl)-3,5,7-trihydroxy-, Flavone, 3,3',5,5',7-pentahydroxy-4'-methoxy-, UNII-8NQ5Q3Q5ES, CHEMBL484633, orb1692068, SCHEMBL3690508, CHEBI:196346, HY-N3310, RAA80510, 2-(3,5-dihydroxy-4-methoxy-phenyl)-3,5,7-trihydroxy-chromen-4-one, LMPK12112506, MFCD18450655, AKOS032948267, FS-8756, CS-0023869, H63474, Q3332112
Theoretical properties:
molecular_formula: C16H12O8
molecular_weight: 332.26 g/mol
exact_mass: 332.05321734 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mearnsetin is a hydroxyflavan.
chembl: MEARNSETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mearnsetin is an O-methylated flavonol. It can be found in Eucalyptus globulus and in Elaeocarpus lanceofolius. The compound has antioxidative properties.
Mearnsetin 3,7-dirhamnoside can be found in the fern Asplenium antiquum.
Compound: Gallagic acid
SMILES: O=c1oc2c(O)c(O)c(-c3c(O)c(O)c(O)cc3C(=O)O)c4c2c5c1c(c(O)c(c5oc4=O)O)-c6c(O)c(O)c(O)cc6C(=O)O
InChIKey: ZASJRRFAYSNSHU-UHFFFAOYSA-N
Synonyms: Gallagic acid, TSN85LPS4R, 65995-62-2, 2-(12-(6-Carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl)-3,4,5-trihydroxybenzoic acid, Benzoic acid, 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxy-, stereoisomer, Stereoisomer of 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoic acid), 2-[12-(6-carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl]-3,4,5-trihydroxybenzoic acid, RefChem:142168, UNII-TSN85LPS4R, SCHEMBL29460864, DTXSID80563643, Q5518842, 2,2'-(2,3,7,8-Tetrahydroxy-5,10-dioxo-5,10-dihydro[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoic acid)
Theoretical properties:
molecular_formula: C28H14O18
molecular_weight: 638.4 g/mol
exact_mass: 638.01801359 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 4
heavy_atom_count: 46
topological_polar_surface_area: 330 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Gallagic acid is a polyphenolic chemical compound that can be found in the ellagitannins, a type of tannin, found in Punica granatum (pomegranate). It is a building block of the corresponding tannin punicalagin, punicalin, punicacortein C and 2-O-galloyl-punicalin.
Compound: Stizolobic acid
SMILES: O=c1oc(C(=O)O)cc(c1)C[C@H](N)C(=O)O
InChIKey: KQZBVNZAEQASKU-YFKPBYRVSA-N
Synonyms: Stizolobic acid, 15911-87-2, QXP0P9096P, alpha-Amino-6-carboxy-2-oxo-2H-pyran-4-propionic acid, 4-[(2S)-2-amino-2-carboxyethyl]-6-oxopyran-2-carboxylic acid, DTXSID90166588, 2H-Pyran-4-propanoic acid, alpha-amino-6-carboxy-2-oxo-, (S)-, 4-((2S)-2-amino-2-carboxyethyl)-6-oxopyran-2-carboxylic acid, 4-((2S)-2-amino-2-carboxy-ethyl)-6-oxo-pyran-2-carboxylic acid, 4-[(2S)-2-amino-2-carboxy-ethyl]-6-oxo-pyran-2-carboxylic acid, RefChem:906342, DTXCID9089079, (alphaS)-alpha-Amino-6-carboxy-2-oxo-2H-pyran-4-propanoic Acid, L-STIZOLOBIC ACID, (S)-4-(2-Amino-2-carboxyethyl)-2-oxo-2H-pyran-6-carboxylic acid, AC1L4OWY, 4-[(2s)-2-amino-2-carboxyethyl]-2-oxo-2h-pyran-6-carboxylic acid, UNII-QXP0P9096P, SCHEMBL29741320, CHEBI:177665, C06047, Q7617709, 2H-PYRAN-4-PROPANOIC ACID, .ALPHA.-AMINO-6-CARBOXY-2-OXO-, (S)-, 2H-PYRAN-4-PROPANOIC ACID, .ALPHA.-AMINO-6-CARBOXY-2-OXO-, (.ALPHA.S)-
Theoretical properties:
molecular_formula: C9H9NO6
molecular_weight: 227.17 g/mol
exact_mass: 227.04298701 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Stizolobic acid is a L-alpha-amino acid.
wikipedia: Stizolobic acid is an amino acid found in the sap epicotyl tips of etiolated seedlings of Stizolobium hassjoo - Mucuna pruriens.
Compound: Adimolol
SMILES: O=c1n(c2ccccc2[nH]1)CCC(NCC(O)COc3c4c(ccc3)cccc4)(C)C
InChIKey: YWRIUGFSIQMHJK-UHFFFAOYSA-N
Synonyms: Adimolol, 78459-19-5, B6CJY5K2ST, 1,3-Dihydro-1-[3-[[2-hydroxy-3-(1-naphthalenyloxy)propyl]amino]-3-methylbutyl]-2H-benzimidazol-2-one, 1,3-Dihydro-1-(3-((2-hydroxy-3-(1-naphthalenyloxy)propyl)amino)-3-methylbutyl)-2H-benzimidazol-2-one, RefChem:906880, Adimolol [INN], 3-[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-methylbutyl]-1H-benzimidazol-2-one, Adimololum, Adimololum [Latin], UNII-B6CJY5K2ST, Adimolol (free base), ADIMOLOL [MART.], orb3028155, SCHEMBL1254721, CHEMBL1742448, DTXSID00868480, (RS)-2,3-Dihydro-1-(3-(2-hydroxy-3-(naphthyloxy)propylamino)-3-methylbutyl)-1H-2-benzimidazolon, HY-106518, NS00127073, Q4682859, (+-)-1-(3-((2-Hydroxy-3-(1-naphthyloxy)propyl)amino)-3-methylbutyl)-2-benzimidazolinone, 1-(3-((2-Hydroxy-3-(1-naphthyloxy)propyl)amino)-3-methylbutyl)-2-benzimidazolinone, (+/-)-1-(3-((2-HYDROXY-3-(1-NAPHTHYLOXY)PROPYL)AMINO)-3-METHYLBUTYL)-2-BENZIMIDAZOLINONE, 1-[3-({2-Hydroxy-3-[(naphthalen-1-yl)oxy]propyl}amino)-3-methylbutyl]-1,3-dihydro-2H-1,3-benzimidazol-2-one
Theoretical properties:
molecular_formula: C25H29N3O3
molecular_weight: 419.5 g/mol
exact_mass: 419.22089180 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 31
topological_polar_surface_area: 73.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ADIMOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Adimolol (developmental code name MEN-935) is antihypertensive agent which acts as a non-selective α1-, α2-, and β-adrenergic receptor antagonist.
Compound: Alloyohimbane
SMILES: N12C(c3[nH]c4ccccc4c3CC1)CC5CCCCC5C2
InChIKey: JUPDIHMJFPDGMY-UHFFFAOYSA-N
Synonyms: Alloyohimbane, Yohimban #, 20.alpha.-Yohimban, SCHEMBL2362454, JUPDIHMJFPDGMY-UHFFFAOYSA-N, 1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban, NSC127746, NSC-127746, Q3305217
Theoretical properties:
molecular_formula: C19H24N2
molecular_weight: 280.4 g/mol
exact_mass: 280.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Yohimban is a chemical compound. It is the base chemical structure of various alkaloids in the Rauvolfia and Corynanthe plant genera, including yohimbine, rauwolscine, corynanthine, ajmalicine, reserpine, deserpidine, and rescinnamine, among others.
Compound: Casuarictin
SMILES: O=C1O[C@H]2[C@@H]3OC(=O)c4c(c(O)c(O)c(c4)O)-c5c(O)c(O)c(cc5C(O[C@H]3[C@H](OC(=O)c6cc(O)c(O)c(c6)O)O[C@@H]2COC(c7c(-c8c1cc(O)c(c8O)O)c(O)c(O)c(O)c7)=O)=O)O
InChIKey: SWRFKGRMQVLMKA-JIZJWZDPSA-N
Synonyms: Casuarictin, 79786-00-8, DTXSID401000730, [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxybenzoate, ((1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl) 3,4,5-trihydroxybenzoate, RefChem:918123, DTXCID701427690, (1R)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxycyclopent-2-ene-1-carbonitrile, Sanguiin H 11, 1(beta)-O-Galloylpedunculagin, 96292-46-5, CHEMBL446979, 1(.beta.)-O-Galloylpedunculagin, casuaricitin, (10ar,11s,12ar,25ar,25bs)-2,3,4,5,6,7,17,18,19,20,21,22-dodecahydroxy-9,15,24,27-tetraoxo-9,10a,11,12a,13,15,24,25a,25b,27-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-11-yl 3,4,5-trihydroxybenzoate, CHEBI:3461, BDBM50250990, (6aR,7S,8aR,21aR,21bS)-1,2,3,13,14,15,16,17,18,25,26,27-dodecahydroxy-5,11,20,23-tetraoxo-5,6a,7,8a,9,11,20,21a,21b,23-decahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl 3,4,5-trihydroxybenzoate, PD179049, .beta.-D-Glucopyranose, cyclic 2,3:4,6-bis[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1-(3,4,5-trihydroxybenzoate), beta-D-Glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1-(3,4,5-trihydroxybenzoate), (2(S),4(S))-
Theoretical properties:
molecular_formula: C41H28O26
molecular_weight: 936.6 g/mol
exact_mass: 936.08688099 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 3
heavy_atom_count: 67
topological_polar_surface_area: 444 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Casuarictin is a tannin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Casuarictin is an ellagitannin, a type of hydrolysable tannin. It can be found in Casuarina and Stachyurus species.
It is formed from two hexahydroxydiphenic acid units and one gallic acid unit linked to a glucose molecule.
The molecule is formed from tellimagrandin II, itself formed from pentagalloyl glucose via oxidation. Casuarictin is transformed into pedunculagin via loss of a gallate group, and further into castalagin via glucose pyranose ring opening.
Compound: 3-Butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
SMILES: O=C1N(C(=O)C2C(=O)N(C(C1C2(C)C)=O)CCCC)CCCCN3CCN(c4c(OC)cccc4)CC3
InChIKey: BXNRTMZZILHVNJ-UHFFFAOYSA-N
Synonyms: 3-Butyl-7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone, 3-butyl-7-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone, SCHEMBL678458, orb1702692, AKOS040746441, CS-0082624, NS00120571, Q7881509
Theoretical properties:
molecular_formula: C28H40N4O5
molecular_weight: 512.6 g/mol
exact_mass: 512.29987039 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 10
heavy_atom_count: 37
topological_polar_surface_area: 90.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Umespirone (KC-9172) is a drug of the azapirone class which possesses anxiolytic and antipsychotic properties. It behaves as a 5-HT1A receptor partial agonist (Ki = 15 nM), D2 receptor partial agonist (Ki = 23 nM), and α1-adrenoceptor receptor antagonist (Ki = 14 nM), and also has weak affinity for the sigma receptor (Ki = 558 nM). Unlike many other anxiolytics and antipsychotics, umespirone produces minimal sedation, cognitive/memory impairment, catalepsy, and extrapyramidal symptoms.
Compound: Gyki-53405
SMILES: O=C(N1N=C(c2cc3OCOc3cc2CC1C)c4ccc(N)cc4)C
InChIKey: JACAAXNEHGBPOQ-UHFFFAOYSA-N
Synonyms: Gyki-53405, Gyki 53405, RefChem:922638, 143691-37-6, LY 293606, 1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine, 1-[5-(4-aminophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-7-yl]ethanone, Ethanone, 1-[5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-7-yl]-, GYKI 53774, JACAAXNEHGBPOQ-UHFFFAOYSA-N, GYKI-53773;LY-300164, LY 300165; ent-LY 300164, 7-Acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-h)(2,3)benzodiazepine, SCHEMBL118012, orb1697025, AKOS030599117, 7H-1,3-Dioxolo(4,5-h)(2,3)benzodiazepine, 7-acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-, DB-063491, DB-064417, NS00122435, 1-(4-Aminophenyl) -3-acetyl-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine, 1-(4-aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylendioxy-5h-2,3-benzodiazepine, 1-(4-aminophenyl)-3-acetyl-4-methyl-7,8-methylenedioxy-3,4-dihydro-5H-2,3-benzodiazepine, 1-(4-Aminophenyl)-3-acetyl-4-methyl-7,8-methylenedioxy-5H-2,3-benzodiazepine, (-)-1-(4-aminophenyl)-3-acetyl-4-methyl-7,8-methylenedioxy-3,4-dihydro-5h-2,3-benzodiazepine
Theoretical properties:
molecular_formula: C19H19N3O3
molecular_weight: 337.4 g/mol
exact_mass: 337.14264148 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 77.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: GYKI 52466 is a 2,3-benzodiazepine that acts as an ionotropic glutamate receptor antagonist, which is a non-competitive AMPA receptor antagonist (IC50 values are 10-20, ~ 450 and >> 50 μM for AMPA-, kainate- and NMDA-induced responses respectively), orally-active anticonvulsant, and skeletal muscle relaxant. Unlike conventional 1,4-benzodiazepines, GYKI 52466 and related 2,3-benzodiazepines do not act on GABAA receptors. Like other AMPA receptor antagonists, GYKI 52466 has anticonvulsant and neuroprotective properties.
CNS review:
Compound: Adaprolol
SMILES: O=C(OCCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)Cc4ccc(OCC(O)CNC(C)C)cc4
InChIKey: IPGLIOFIFLXLKR-AXYNENQYSA-N
Synonyms: Adaprolol, 101479-70-3, XP9911I1WL, DTXSID90869360, adaprololum, RefChem:910279, DTXCID00817352, 2-Tricyclo(3.3.1.13,7)dec-1-ylethyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetate, Adaprolol [INN], UNII-XP9911I1WL, 2-(1-adamantyl)ethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate, 2-(1-adamantyl)ethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate;2-(1-adamantyl)ethyl 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate, Benzeneacetic acid, 4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, 2-tricyclo[3.3.1.13,7]dec-1-ylethyl ester, ADAPROLOL [WHO-DD], SCHEMBL123901, CHEMBL435170, orb1737864, CHEBI:177733, 2-((3r,5r,7r)-adamantan-1-yl)ethyl 2-(4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)acetate, L001391, Q4680659, (+/-)-2-(1-ADAMANTYL)ETHYL (P-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL)ACETATE, 2-(Adamantan-1-yl)ethyl (4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)acetate, BENZENEACETIC ACID, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-, 2-TRICYCLO(3.3.1.13,7)DEC-1-YLETHYL ESTER, (+/-)-
Theoretical properties:
molecular_formula: C26H39NO4
molecular_weight: 429.6 g/mol
exact_mass: 429.28790873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 12
heavy_atom_count: 31
topological_polar_surface_area: 67.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Adaprolol is an aromatic ether.
wikipedia: Adaprolol is a beta blocker.
Compound: Afurolol
SMILES: O=C1OCc2c1c(OCC(O)CNC(C)(C)C)ccc2
InChIKey: NFXPPCYKSAAUMQ-UHFFFAOYSA-N
Synonyms: Afurolol, 65776-67-2, Afurolol [INN], 7-(3-(tert-Butylamino)-2-hydroxypropoxy)phthalide, WQ1WRV49R9, 7-[3-(tert-butylamino)-2-hydroxypropoxy]-3H-2-benzofuran-1-one, 7-[3-(tert-butylamino)-2-hydroxypropoxy]-1,3-dihydro-2-benzofuran-1-one, Afurololum, UNII-WQ1WRV49R9, 7-(3-(tert-Butylamino)-2-hydroxypropoxy)phthalid, SCHEMBL439129, orb1703803, CHEMBL1742435, SCHEMBL31058837, DTXSID70867182, AKOS032960436, DB-296656, NS00123730, Q4118183, 7-[3-(tert-butylamino)-2-hydroxypropoxy]-2-benzofuran-1(3H)-one
Theoretical properties:
molecular_formula: C15H21NO4
molecular_weight: 279.33 g/mol
exact_mass: 279.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 67.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AFUROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alfurolol is a beta blocker.
Compound: Ancarolol
SMILES: O=C(Nc1c(OCC(O)CNC(C)(C)C)cccc1)c2occc2
InChIKey: XBRNQRFNEAHCPR-UHFFFAOYSA-N
Synonyms: Ancarolol, 75748-50-4, Ancarolol [INN], N-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]furan-2-carboxamide, 00EED65INL, Ancarololum, N-{2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}furan-2-carboxamide, UNII-00EED65INL, (R,S)-2'-(3-(tert-Butylamino)-2-hydroxypropoxy-2-furanilid, orb1707658, SCHEMBL1254712, CHEMBL1742449, DTXSID50868379, (+-)-2'-(3-tert-Butylamino)-2-hydroxypropoxy-2-furananilide, ADA74850, AKOS040741147, DA-70840, HY-100141, CS-0018129, NS00126551, Q4752530, (+-)-2'-(3-(tert-Butylamino)-2-hydroxypropoxy)-2-furananilide, (+/-)-2'-(3-(TERT-BUTYLAMINO)-2-HYDROXYPROPOXY)-2-FURANANILIDE
Theoretical properties:
molecular_formula: C18H24N2O4
molecular_weight: 332.4 g/mol
exact_mass: 332.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 83.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ANCAROLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ancarolol is a beta blocker.
Compound: Arnolol
SMILES: O(c1ccc(CCOC)cc1)CC(O)C(N)(C)C
InChIKey: LAWLHMWODZUZJH-UHFFFAOYSA-N
Synonyms: Arnolol, 87129-71-3, Arnololum, 98HS077RUP, DTXSID80868963, 2-Butanol, 3-amino-1-(4-(2-methoxyethyl)phenoxy)-3-methyl-, RefChem:114147, DTXCID40817013, BDF 7584, 4-(2-methoxyethylphenoxy)-3-amino-3-methylbutan-2-ol, Arnolol [INN], 3-amino-1-[4-(2-methoxyethyl)phenoxy]-3-methyl-2-butanol, 3-amino-1-[4-(2-methoxyethyl)phenoxy]-3-methylbutan-2-ol, 2-Butanol,3-amino-1-[4-(2-methoxyethyl)phenoxy]-3-methyl-, Arnololum [Latin], UNII-98HS077RUP, orb1741002, SCHEMBL1253228, CHEMBL1742421, LAWLHMWODZUZJH-UHFFFAOYSA-N, AKOS015890016, HY-127010, NS00123069, H27336, Q4118186, 1-[4-(2-Methoxyethyl)-phenoxy]-3-amino-3-methyl-butan-2-ol, (+-)-3-Amino-1-(p-(2-methoxyethyl)phenoxy)-3-methyl-2-butanol, (+/-)-3-AMINO-1-(P-(2-METHOXYETHYL)PHENOXY)-3-METHYL-2-BUTANOL
Theoretical properties:
molecular_formula: C14H23NO3
molecular_weight: 253.34 g/mol
exact_mass: 253.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 18
topological_polar_surface_area: 64.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ARNOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Arnolol is a beta blocker.
SMILES: O(c1c(cccc1)CC=C)C/C(=N/O)/CNC(C)C
InChIKey: XFQFSSGNEFUEPA-SAPNQHFASA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ALPRENOXIME is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.