JAZL/ChemGist-CHON huggingface dataset:
Compound: 5329-21-5
SMILES: O=[N+]([O-])c1c(O)ccc(c1)C(c2cc([N+](=O)[O-])c(O)cc2)(C)C
InChIKey: LISYARSNTHASDG-UHFFFAOYSA-N
Synonyms: 5329-21-5, RefChem:910542, 3,3'-Dinitrobisphenol A, 4-[2-(4-hydroxy-3-nitrophenyl)propan-2-yl]-2-nitrophenol, 2,2-BIS(4-HYDROXY-3-NITROPHENYL)PROPANE, 4,4'-propane-2,2-diylbis(2-nitrophenol), DINITROBISPHENOL A, 3,3'-Dinitrodian, NSC-1881, SUB3DJ24JL, MLS002637596, 4,4'-(PROPANE-2,2-DIYL)BIS(2-NITROPHENOL), Phenol, 4,4'-isopropylidenebis(2-nitro-, 4,4'-(1-methylethylidene)bis(2-nitrophenol), NSC1881, UNII-SUB3DJ24JL, Oprea1_810154, SCHEMBL69884, CBDivE_007764, CHEMBL1704162, SCHEMBL29666479, DTXSID40277355, LISYARSNTHASDG-UHFFFAOYSA-N, HMS3091P07, AKOS001572504, 2,2-bis(3-nitro-4-hydroxyphenyl)propane, SMR001547125, 2,2-bis(4-hydroxy-3-nitro-phenyl)propane, 4,4'-(2,2-Propanediyl)bis(2-nitrophenol), NS00009368, 2,2'-dinitro-4,4'-isopropylidene-bis-phenol, Q19903954, 4-[1-(4-hydroxy-3-nitro-phenyl)-1-methyl-ethyl]-2-nitro-phenol
Theoretical properties:
molecular_formula: C15H14N2O6
molecular_weight: 318.28 g/mol
exact_mass: 318.08518617 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 132 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: 3,3'-Dinitrobisphenol A is an organic compound with the formula (HO(O2N)C6H3)2C(CH3)2.  It is a yellow-orange solid prepared by nitration of bisphenol A
Compound: 20716-41-0
SMILES: O=[N+]([O-])c1c(O)c(OC)cc(c1)C(=O)C
InChIKey: PGKVPHVPNDBJTO-UHFFFAOYSA-N
Synonyms: 20716-41-0, 1-(4-hydroxy-3-methoxy-5-nitrophenyl)ethanone, 1-(4-hydroxy-3-methoxy-5-nitrophenyl)ethan-1-one, NITROAPOCYNIN, 1-(4-Hydroxy-3-methoxy-5-nitro-phenyl)-ethanone, NSC-163809, P5EU8NHL98, MFCD20486609, Acetophenone, 4'-hydroxy-3'-methoxy-5'-nitro-, Ethanone, 1-(4-hydroxy-3-methoxy-5-nitrophenyl)-, NSC163809, UNII-P5EU8NHL98, SCHEMBL5598228, SCHEMBL31059024, SCHEMBL31059025, DTXSID00303967, PGKVPHVPNDBJTO-UHFFFAOYSA-N, AKOS017975946, 4-Hydroxy-3-methoxy-5-nitroacetophenone, SY287790, 4'-Hydroxy-3'-methoxy-5'-nitroacetophenone, acetophenone, 4-hydroxy-3-methoxy-5-nitro-, CS-0255283, EN300-108882, F83279, 1-(4-hydroxy-3-methoxy-5-nitro-phenyl)ethanone, F668396, Q21099563, Z1416284922, 4 inverted exclamation mark -Hydroxy-3 inverted exclamation mark -methoxy-5 inverted exclamation mark -nitroacetophenone
Theoretical properties:
molecular_formula: C9H9NO5
molecular_weight: 211.17 g/mol
exact_mass: 211.04807239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 92.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitroapocynin is a mono-nitrated form of apocynin.
Compound: 3-alpha-Androstanediol glucuronide
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2C[C@H]3[C@]([C@@H]4[C@H]([C@H]5[C@]([C@@H](O)CC5)(C)CC4)CC3)(C)CC2)[C@H](O)[C@H]([C@@H]1O)O
InChIKey: GYNWSIBKBBWJJW-WWLGJQRMSA-N
Synonyms: 3-alpha-Androstanediol glucuronide, 3alpha-DIOL-G, RefChem:915832, 5-alpha-androstane-3 alpha,17 beta-diol glucuronide, (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(((3R,5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxane-2-carboxylic acid, 5-Androstane-3alpha,17beta-Diol Glucuronide, (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(((3R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)oxane-2-carboxylic acid, 27195-25-1, 3 alpha-diol G, 3,17-Androstanediol Glucuronide, 3-Hydroxyandrostan-17-Yl-Glucopyranosiduronic Acid, 3alpha-Diol G, 5-alpha-Androstane-3alpha,17beta-diol glucuronide, Androstane-3,17-Diol Glucuronide, 65535-18-4, UN7QBZ76AB, 3alpha-androstanediol glucuronide, Androstane-3alpha,17beta-diol 3-Glucuronide, androstanediol glucuronide, Aandrostanediol glucuronide, DTXSID701335922, LMST05010037, NS00098452, 5-alpha-androstan-3alpha,17beta-diol glucuronide, Q19903293, GLUCOSIDURONIC ACID, 17.BETA.-HYDROXY-5.ALPHA.-ANDROSTAN-3.ALPHA.-YL, (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(1S,3aS,3bR,5aS,7R,9aS,9bS,11aS)-1-hydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}oxane-2-carboxylic acid, .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.ALPHA.,5.ALPHA.,17.BETA.)-17-HYDROXYANDROSTAN-3-YL
Theoretical properties:
molecular_formula: C25H40O8
molecular_weight: 468.6 g/mol
exact_mass: 468.27231823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 33
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A steroid glucosiduronic acid that is 5α-androstane-3β,17β-diol having a single β-<small>D</small>-glucuronic acid residue attached at position 3. It is a biochemical marker of peripheral tissue androgen metabolism.
wikipedia: 3β-Etiocholanediol, or epietiocholanediol, also known as 3β,5β-androstanediol or as etiocholane-3β,17β-diol, is a naturally occurring etiocholane (5β-androstane) steroid and an endogenous metabolite of testosterone. It is formed from 5β-dihydrotestosterone (after 5β-reduction of testosterone) and is transformed into epietiocholanolone.
Compound: 13-Methyltetradecanoic acid
SMILES: O=C(O)CCCCCCCCCCCC(C)C
InChIKey: ZOCYQVNGROEVLU-UHFFFAOYSA-N
Synonyms: 13-Methyltetradecanoic acid, 2485-71-4, 13-methylmyristic acid, Subtilopentadecanoic acid, 13-Mtd, M09T9M1LTY, 13-methyl-tetradecanoic acid, Tetradecanoic acid, 13-methyl-, DTXSID90179552, RefChem:78491, 13-MTA, DTXCID50102043, 636-731-2, Isopentadecanoic acid, Isopentadecylic acid, 13-Methylmyristate, LeDSF3, 13-METHYLTETRADECANOICACID, UNII-M09T9M1LTY, iso-pentadecanoic acid, 50973-09-6, iso-C15, Iso 15:0 fatty acid, 13-Methyl-tetradecansaeure, iso-C15:0, 15:0 iso, 13-Methyl tetradecanoic acid, SCHEMBL366393, CHEMBL495851, orb1700166, SCHEMBL10799228, CHEBI:39250, GLXC-07485, i-C15:0, LMFA01020009, AKOS040748729, EBC-618378, i-15:0, BP-43093, DA-59861, MS-23435, PD078182, HY-131503, CS-0136053, NS00056584, G12313, 13-Methylmyristic acid, >=98% (capillary GC), Q20179071
Theoretical properties:
molecular_formula: C15H30O2
molecular_weight: 242.40 g/mol
exact_mass: 242.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 12
heavy_atom_count: 17
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isopentadecanoic acid is a branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isopentadecanoate.
chebi: A branched-chain saturated fatty acid comprising tetradecanoic (myristic) acid substituted at position 13 by a methyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 13-Methyltetradecanoic acid (13-MTD), also known as 13-Methylmyristic acid, is a fatty acid known to induce apoptosis (a form of programmed cell death) of certain human cancer cells. 13-MTD was originally purified from a soy fermentation product and can be chemically synthesized; however, the synthesized form contains the same biological property of its natural form.
Compound: Phenoxazine
SMILES: O1c2c(Nc3c1cccc3)cccc2
InChIKey: TZMSYXZUNZXBOL-UHFFFAOYSA-N
Synonyms: Phenoxazine, 10H-Phenoxazine, 135-67-1, Phenazoxine, C2ZWT499SG, NSC-72990, CHEBI:94057, DTXSID10159199, RefChem:172909, DTXCID4081690, CHEBI:25970, 205-210-8, MFCD00005014, NSC 72990, CHEMBL276850, NSC72990, EINECS 205-210-8, UNII-C2ZWT499SG, AI3-09023, 5,4-oxazine, Phenoxazine, 97%, PHENOXAZINE [MI], SCHEMBL5161, SCHEMBL7862, SCHEMBL24077, SCHEMBL24086, SCHEMBL25006, SCHEMBL25520, BIDD:GT0035, SCHEMBL851887, SCHEMBL852319, orb3031397, SCHEMBL1336591, SCHEMBL1664428, SCHEMBL1713375, SCHEMBL2234492, SCHEMBL2238382, SCHEMBL6310178, SCHEMBL9404574, SCHEMBL15062387, SCHEMBL29355714, 10H-dibenzo[b,e][1,4]oxazine, Fr12464, 2,3:5,6-Dibenzo-1,4-oxazine, 2,3;5,6-Dibenzo-1,4-oxazine, ALBB-023373, BDBM50012827, EBC-03466, AKOS003368480, CS-W009171, FP32361, AS-17299, BP-20275, HY-34463, ST081107, SY007779, DB-042305, NS00024393, P0899, Phenoxazine, >=99%, purified by sublimation, EN300-218834, F14936, F373512, Q731009, doi:10.14272/TZMSYXZUNZXBOL-UHFFFAOYSA-N.1, BRD-K53595844-001-01-8, Z276157518, InChI=1/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13
Theoretical properties:
molecular_formula: C12H9NO
molecular_weight: 183.21 g/mol
exact_mass: 183.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 21.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 10H-phenoxazine is a member of the class of phenoxazines that is morpholine which is ortho-fused to two benzene rings at positions 2-3 and 5-6. It has a role as a ferroptosis inhibitor and a radical scavenger.
chebi: A member of the class of phenoxazines that is morpholine which is <em>ortho</em>-fused to two benzene rings at positions 2-3 and 5-6.
chembl: PHENOXAZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenoxazine is a heterocyclic compound. The structure of phenoxazine consists of an oxazine fused to two benzene rings.  It occurs as the central core of a number of naturally occurring chemical compounds such as dactinomycin and litmus. The dyes Nile blue and Nile red are also based on a phenoxazine core.
Phenoxazine dyes were once widely used for silk dyeing, but due to their lack of lightfastness they have disappeared over time from the market. However, since their light resistance is significantly better on acrylic fibers, these dyes have experienced a renaissance.
SMILES: O=C(O)c1ccc(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)cc1
InChIKey: YRNAHKPMDMVFMV-GMICYETFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PELRETIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Perafensine
SMILES: n1c(c2c(cccc2)cc1N3CCNCC3)-c4ccccc4
InChIKey: BHHDTFRLKOTSKW-UHFFFAOYSA-N
Synonyms: Perafensine, Perafensine [INN], Perafensina, 1-Phenyl-3-(1-piperazinyl)isoquinoline, UNII-WU6989IN6X, WU6989IN6X, DTXSID40222744, Perafensina [Spanish], perafensinum, RefChem:171586, DTXCID70145235, 72444-62-3, 1-phenyl-3-piperazin-1-ylisoquinoline, 1-Phenyl-3-(1-piperazinyl)isoquinoline; HR 459, 1-PHENYL-3-(PIPERAZIN-1-YL)ISOQUINOLINE, orb1740677, SCHEMBL2110463, CHEMBL2106980, 1-Phenyl-3-(1-piperazinyl)-isoquinoline, NS00120392, Q19598508
Theoretical properties:
molecular_formula: C19H19N3
molecular_weight: 289.4 g/mol
exact_mass: 289.157897619 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 28.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PERAFENSINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Perafensine (INN; development code HR-459) is a drug which was investigated as an antidepressant but was never marketed. It has been reported to antagonize the effects of reserpine and to inhibit the reuptake of norepinephrine (norepinephrine reuptake inhibitor); whether it also affects the reuptake of serotonin or dopamine is unclear.
Compound: Donitriptan
SMILES: O=C(N1CCN(c2ccc(C#N)cc2)CC1)COc3cc4c([nH]cc4CCN)cc3
InChIKey: SOHCKWZVTCTQBG-UHFFFAOYSA-N
Synonyms: Donitriptan, 170912-52-4, 4-[4-[2-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]acetyl]piperazin-1-yl]benzonitrile, 70968BVH2J, DTXSID20168974, 4-(4-(2-(2-aminoethyl-1H-indol-5-yloxyl)acetyl)piperazinyl-1-yl)benzonitrile, donitriptanum, F11356, 4-(4-(2-((3-(2-aminoethyl)-1H-indol-5-yl)oxy)acetyl)piperazin-1-yl)benzonitrile, RefChem:135638, DTXCID2091465, F 12640, F12640, Donitriptan [INN], 1-(((3-(2-Aminoethyl)indol-5-yl)oxy)acetyl)-4-(p-cyanophenyl)piperazine, UNII-70968BVH2J, 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium, GTPL39, DONITRIPTAN [WHO-DD], orb1309750, SCHEMBL1388876, CHEMBL1742428, SCHEMBL29387266, VGA91252, MFCD09832566, AKOS040733006, 4-(4-(2-(3-(2-aminoethyl)-1H-indol-5-yloxy)acetyl)piperazin-1-yl)benzonitrile, NCGC00370895-01, NCGC00370895-03, MS-26890, DB-331636, HY-106157, CS-0025002, NS00125371, G13578, T11075, L000746, BRD-K31092604-003-03-5, Q19597008, 1-(((3-(2-Aminoethyl)indol-5-yl)oxy)acetyl)-4-(p-cyanophenyl)piperazine., 4-[4-({[3-(2-Aminoethyl)-1H-indol-5-yl]oxy}acetyl)piperazin-1-yl]benzonitrile, BENZONITRILE,4-[4-[2-[[3-(2-AMINOETHYL)-1H-INDOL-5-YL]OXY]ACETYL]-1-PIPERAZINYL]-, EP5
Theoretical properties:
molecular_formula: C23H25N5O2
molecular_weight: 403.5 g/mol
exact_mass: 403.20082506 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 98.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DONITRIPTAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Donitriptan (INNTooltip International Nonproprietary Name; developmental code name F-11356) is a triptan drug which was investigated as an antimigraine agent but was never marketed. It acts as a selective serotonin 5-HT1B and 5-HT1D receptor agonist. The drug reached phase 2 clinical trials prior to the discontinuation of its development.
Compound: Pipoxizina
SMILES: O(CCOCCN1CCC(=C(c2ccccc2)c3ccccc3)CC1)CCO
InChIKey: SCMPXORBOTWFTI-UHFFFAOYSA-N
Synonyms: Pipoxizina, Pipoxizinum, B9A98D632Z, RefChem:909111, 2-(2-(2-(4-(Diphenylmethylene)-1-piperidinyl)ethoxy)ethoxy)ethanol, 55837-21-3, Pipoxizine, Pipoxizine [INN], 2-(2-(2-(4-(Diphenylmethylene)piperidino)ethoxy)exothy)ethanol, 2-(2-(2-(4-(Diphenylmethylene)-1-piperidinyl) ethoxy)ethoxy)ethanol, Pipoxizinum [INN-Latin], Pipoxizina [INN-Spanish], UNII-B9A98D632Z, 2-[2-[2-(4-benzhydrylidenepiperidin-1-yl)ethoxy]ethoxy]ethanol, PIPOXIZINE [WHO-DD], orb1741321, SCHEMBL2109014, CHEMBL2104930, DTXSID30866510, 2-(2-{2-[4-(diphenylmethylidene)piperidin-1-yl]ethoxy}ethoxy)ethan-1-ol, TS-09601, NS00125240, Q19598643
Theoretical properties:
molecular_formula: C24H31NO3
molecular_weight: 381.5 g/mol
exact_mass: 381.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 10
heavy_atom_count: 28
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIPOXIZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: MEN-11420
SMILES: O=C1N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC(C[C@@H]1NC(=O)[C@@H](N)CC(=O)N[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2NC(=O)C)O)CO)=O)C(=O)N[C@H](C(=O)O)CC(C)C)Cc3ccccc3)Cc4c5c(cccc5)[nH]c4
InChIKey: NPSVXOVMLVOMDD-SXRVEDALSA-N
Synonyms: MEN-11420, LS-55819, GTPL2123, SCHEMBL1649325, (2S)-2-[[(3S,6S,9S,12S)-12-[[(2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoyl]amino]-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carbonyl]amino]-4-methylpentanoic acid, Q18746342
Theoretical properties:
molecular_formula: C45H60N10O14
molecular_weight: 965.0 g/mol
exact_mass: 964.42904663 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 16
heavy_atom_count: 69
topological_polar_surface_area: 382 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nepadutant (INN; development code MEN-11420) is a glycosylated bicyclic cyclohexapeptide drug which acts as a highly selective NK2 receptor antagonist. It was developed by the Menarini Group and investigated for the treatment of functional gastrointestinal disorders and asthma but was never marketed.
SMILES: Oc1c(O)ccc(c1CC=C(C)C)/C=C/c2c(c(O)cc(c2)O)C/C=C(/CCC=C(C)C)\C
InChIKey: LZRXMBPDNILKDO-ZVBRSKEYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PAWHUSKIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Zonampanel
SMILES: O=[N+]([O-])c1c(-n2cncc2)cc3n(c(=O)c([nH]c3c1)=O)CC(=O)O
InChIKey: SPXYHZRWPRQLNS-UHFFFAOYSA-N
Synonyms: Zonampanel, 210245-80-0, Ym 872, YM872 anhydrous, Zonampanel anhydrous, YM 872 anhydrous, YM-872, YM872, YM-872 ANHYDROUS, 9X33544ILS, DTXSID50175232, zonampanelum, RefChem:934566, DTXCID7097723, 1(2H)-Quinoxalineacetic acid, 3,4-dihydro-7-(1H-imidazol-1-yl)-6-nitro-2,3-dioxo-, hydrate (1:1), 1(2H)-Quinoxalineacetic acid,3,4-dihydro-7-(1H-imidazol-1-yl)-6-nitro-2,3-dioxo-, monohydrate, 11G3FV7PG7, 3,4-Dihydro-7-imidazol-1-yl-6-nitro-2,3-dioxo-1(2H)-quinoxalineacetic acid, monohydrate, 2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)acetic acid, CHEMBL119625, 1(2H)-QUINOXALINEACETIC ACID, 3,4-DIHYDRO-7-(1H-IMIDAZOL-1-YL)-6-NITRO-2,3-DIOXO-, Zonampanel [USAN:INN], ZONAMPANEL [INN], Zonampanel (INN/USAN), SCHEMBL678832, UNII-9X33544ILS, orb1706455, SCHEMBL29379917, GLXC-06007, KIA24580, BDBM50133599, AKOS040742836, CS-6830, DA-68772, HY-15072, MS-24979, NS00125393, D09035, G12929, Q21098871, (7-Imidazol-1-yl-6-nitro-2,3-dioxo-3,4-dihydro-2H-quinoxalin-1-yl)-acetic acid, [2,3-dioxo-7-(1h-imidazol-1-yl)-6-nitro-1,2,3,4-tetrahydro-1-quinoxalinyl] acetic acid, [7-(1H-imidazol-1-yl)-6-nitro-2,3-dioxo-3,4-dihydroquinoxalin-1(2H)-yl]acetic acid, 1(2H)-Quinoxalineacetic acid, 3,4-dihydro-7-(1H-imidazol-1-yl)-6-nitro-2,3-dihydro-, 7-(1H-Imidazol-1-yl)-6-nitro-2,3-dioxo-3,4-dihydro-1(2H)-quinoxalineacetic acid, 7-(1H-Imidazol-1-yl)-6-nitro-2,3-dioxo-3,4-dihydroquinoxalin-1(2H)-yl)acetic acid, (2,3-Dioxo-7-(1H-imidazol-1-yl)-6-nitro-1,2,3,4- tetrahydro-1-quinoxalinyl)acetic acid monohydrate
Theoretical properties:
molecular_formula: C13H9N5O6
molecular_weight: 331.24 g/mol
exact_mass: 331.05528302 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 150 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ZONAMPANEL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Zonampanel (INN, code name YM872) is a quinoxalinedione derivative drug and competitive antagonist of the AMPA receptor which was being investigated by Yamanouchi/Astellas Pharma as a neuroprotective drug for the treatment of ischemic stroke but never completed clinical trials. In clinical trials, zonampanel produced severe side effects including hallucinations, agitation, and catatonia in patients, resulting in early termination of the trials.
Compound: Irampanel
SMILES: o1nc(-c2ccccc2)nc1-c3c(OCCN(C)C)cccc3
InChIKey: QZULPCPLWGCGSL-UHFFFAOYSA-N
Synonyms: Irampanel, 206260-33-5, BIIR 561, BIIR-561, R2GZD7LMYX, BIIR-561 Cl, BIIR-561CL, DTXSID30174647, 5-(o-(2-(Dimethylamino)ethoxy)phenyl)-3-phenyl-1,2,4-oxadiazole, Dimethyl-(2-(2-(3-phenyl-(1,2,4)oxadiazol-5-yl)phenoxy)ethyl)amine hydrochloride, irampanelum, RefChem:148687, DTXCID8097138, Irampanel [INN], N,N-dimethyl-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethanamine, 5-(o-(2-(Dimethylamino)ethoxy)phenyl)-3-phenyl-1,2,4-oxadiazole., 5-{2-[2-(N,N-dimethylamino)ethyl]oxy-phenyl}-3-phenyl-1,2,4-oxadiazole, ETHANAMINE,N,N-DIMETHYL-2-[2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PHENOXY]-, UNII-R2GZD7LMYX, IRAMPANEL [WHO-DD], BIIR 561 CL, CHEMBL29741, SCHEMBL678128, orb1700329, QZULPCPLWGCGSL-UHFFFAOYSA-N, EBC-07475, AKOS040748592, DIMETHYL({2-[2-(3-PHENYL-1,2,4-OXADIAZOL-5-YL)PHENOXY]ETHYL})AMINE, HY-15082, DB-332818, CS-0003746, NS00124879, EN300-26482298, Q19597602, N,N-Dimethyl-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]ethan-1-amine, Dimethyl-(2-(2-(3-phenyl-(1,2,4)oxadiazol-5-yl)phenoxy)ethyl)amine hydrochloride; UNII-R2GZD7LMYX; Irampanel [INN]; Irampanel; BIIR-561CL;
Theoretical properties:
molecular_formula: C18H19N3O2
molecular_weight: 309.4 g/mol
exact_mass: 309.147726857 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 51.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IRAMPANEL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Irampanel (INN, code name BIIR-561) is a drug which acts as a dual noncompetitive antagonist of the AMPA receptor and neuronal voltage-gated sodium channel blocker. It was under development by Boehringer Ingelheim for the treatment of acute stroke/cerebral ischemia but never completed clinical trials for this indication. Irampanel was also trialed, originally, for the treatment of epilepsy and pain, but these indications, too, were abandoned, and the drug was ultimately never marketed.
Compound: Homoquinolinic acid
SMILES: O=C(O)c1ncccc1CC(=O)O
InChIKey: HQPMJFFEXJELOQ-UHFFFAOYSA-N
Synonyms: Homoquinolinic acid, 490-75-5, 3-(carboxymethyl)pyridine-2-carboxylic acid, 2-carboxy-3-Pyridineacetic acid, DTXSID70197658, RefChem:788467, DTXCID30120149, 637-173-2, Homoquinolinate, Homoquinolinicacid, 3-Pyridineacetic acid, 2-carboxy-, 3-(carboxymethyl)picolinic acid, homoquinolinic-acid, QM1, Tocris-0197, Biomol-NT_000186, BPBio1_001184, CHEMBL280828, GTPL4216, orb1704484, SCHEMBL1060005, SCHEMBL29766826, HMS3266C07, HMS3411A17, HMS3675A17, EX-A10912, AKOS002663761, NCGC00024492-01, NCGC00024492-02, HQA, MS-33102, DB-070962, HY-100802, CS-0020449, NS00075495, SR-01000597685, 2-Carboxy-3-pyridineacetic acid;Homoquinolinic acid, SR-01000597685-1, BRD-K30519779-001-03-1, Q19597516
Theoretical properties:
molecular_formula: C8H7NO4
molecular_weight: 181.15 g/mol
exact_mass: 181.03750770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 87.5 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: Homoquinolinic acid (HQA) is a potent excitotoxin that is a conformationally restricted analogue of N-methyl-D-aspartate (NMDA) and a partial agonist of the main/glutamate site of the NMDA receptor, with some selectivity for NR2B subunit-containing receptors. It is approximately equipotent to NMDA and about five times more potent than quinolinic acid as an agonist of the NMDA receptor. HQA has also been found to label a novel yet uncharacterized binding site, which can be distinguished from the NMDA receptor with the use of 2-carboxy-3-carboxymethylquinoline (CCMQ), a selective ligand of the uncharacterized site.