JAZL/ChemGist-CHON huggingface dataset:
Compound: Xipranolol
SMILES: O(C(c1c(cccc1C)C)c2c(cccc2C)C)CC(O)CNC(C)C
InChIKey: NCDUZGLNHCZFNZ-UHFFFAOYSA-N
Synonyms: Xipranolol, 19179-78-3, Xipranololum, Xipranololo, ZJI41P5WMH, 1-(Di-2,6-xylylmethoxy)-3-(isopropylamino)-2-propanol, BS-7977D DIHYDROCHLORIDE, 2-Propanol, 1-(di-2,6-xylylmethoxy)-3-(isopropylamino)-, RefChem:195368, Xipranolol [INN], Xipranololo [DCIT], UNII-ZJI41P5WMH, Xipranololum [INN-Latin], 1-[bis(2,6-dimethylphenyl)methoxy]-3-(propan-2-ylamino)propan-2-ol, BS 7977 D [as dihydrochloride], 2-Propanol, 1-(bis(2,6-dimethylphenyl)methoxy)-3-((1-methylethyl)amino)-, orb1694808, SCHEMBL1254753, CHEMBL2104508, DTXSID30864874, AKOS040754465, NS00123687, Q8044751, 1-(Di-2,6-xylylmethoxy)-3-isopropylamino-2-propanol, 1-[Bis(2,6-dimethylphenyl)methoxy]-3-[(propan-2-yl)amino]propan-2-ol
Theoretical properties:
molecular_formula: C23H33NO2
molecular_weight: 355.5 g/mol
exact_mass: 355.251129295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 26
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: XIPRANOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Xipranolol is a beta blocker.
Compound: Xibenolol
SMILES: O(c1c(c(ccc1)C)C)CC(O)CNC(C)(C)C
InChIKey: RKUQLAPSGZJLGP-UHFFFAOYSA-N
Synonyms: Xibenolol, Xibenololum, 30187-90-7, 0871JY946G, DTXSID0043848, 1-((1,1-Dimethylethyl)amino)-3-(2,3-dimethylphenoxy)-2-propanol, 1-(2,3-Dimethylphenoxy)-3-tert-butylamino-2-propanol, DTXCID8023848, RefChem:195355, 1-t-butylamino-3-(2',3'-dimethylphenoxy)-2-propanol.HCl, Xibenolol [INN], 1-(tert-butylamino)-3-(2,3-dimethylphenoxy)propan-2-ol, UNII-0871JY946G, 1-(tert-Butylamino)-3-(2,3-dimethylphenoxy)-2-propanol, (+-)-1-(tert-Butylamino)-3-(2,3-xylyloxy)-2-propanol, (+-)-1-(tert-Butylamino)-3-(2,3-dimethylphenoxy)-2-propanol, 2-Propanol, 1-(tert-butylamino)-3-(2,3-xylyloxy)-, 2-Propanol, 1-((1,1-dimethylethyl)amino)-3-(2,3-dimethylphenoxy)-, XIBENOLOL [MI], SCHEMBL79879, CHEMBL347795, orb1694815, SCHEMBL29387811, CHEBI:135026, RKUQLAPSGZJLGP-UHFFFAOYSA-N, Tox21_113884, STL490454, AKOS002805485, AKOS016117065, NCGC00253771-01, CAS-30187-90-7, Q8044345, BRD-A21446384-001-01-1, 1-(2',3'-dimethylphenyloxy)-3-(tert.-butylamino)-2-propanol, (+/-)-1-(TERT-BUTYLAMINO)-3-(2,3-XYLYLOXY)-2-PROPANOL, 1-(2', 3'-dimethylphenyloxy)-3-(tert.-butylamino)-2-propanol
Theoretical properties:
molecular_formula: C15H25NO2
molecular_weight: 251.36 g/mol
exact_mass: 251.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 18
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Xibenolol is an aromatic ether.
chembl: XIBENOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Xibenolol is a beta blocker.
Compound: Esreboxetine
SMILES: O1[C@H]([C@@H](Oc2c(OCC)cccc2)c3ccccc3)CNCC1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Synonyms: Esreboxetine, (S,S)-reboxetine, 98819-76-2, S,S-reboxetine, Esreboxetina, L8S50ZY490, (S,S)-(+)-Reboxetine, (+)-(2S)-2-((S)-(2-Ethoxyphenoxy)phenylmethyl)morpholine, (S,S)-RBX, DTXSID601009938, [S,S]-RBX, esreboxetinum, RefChem:591145, DTXCID601436369, Esreboxetine [USAN:INN], (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine, UNII-L8S50ZY490, PNU 165442g, SS-RBX, (S)-2-((S)-(2-ethoxyphenoxy)(phenyl)methyl)morpholine, Morpholine, 2-((S)-(2-ethoxyphenoxy)phenylmethyl)-, (2S)-, Esreboxetine [USAN], Esreboxetine (USAN/INN), Tocris-1982, NCGC00025335-01, ESREBOXETINE [INN], A1D9Y, SCHEMBL34534, ESREBOXETINE [WHO-DD], CHEMBL180101, GTPL4808, orb1697285, SCHEMBL29360893, BDBM35226, (2S)-2-[(S)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine, (2S)-2-[(S)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine, CHEBI:125535, AKOS027393802, DB12395, CS-0003563, NS00009174, D09340, Q5399299, BRD-K32814891-001-01-1
Theoretical properties:
molecular_formula: C19H23NO3
molecular_weight: 313.4 g/mol
exact_mass: 313.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 170 - 171 °C (mesylate salt)
solubility: 2.23e-02 g/L
Descriptions:
pubchem: (2S)-2-[(S)-(2-ethoxyphenoxy)-phenylmethyl]morpholine is an aromatic ether.
chembl: ESREBOXETINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Esreboxetine (developmental code names AXS-14, PNU-165442G) is a selective norepinephrine reuptake inhibitor which was under development by Pfizer for the treatment of neuropathic pain and fibromyalgia but failed to show significant benefit over currently available medications and was discontinued. It is the (S,S)-(+)-enantiomer of reboxetine and is even more selective as a norepinephrine reuptake inhibitor in comparison.
However, recently it has been found that esreboxetine could be effective in fibromyalgia patients.
Compound: Eterobarb
SMILES: O=C1N(C(=O)C(c2ccccc2)(CC)C(N1COC)=O)COC
InChIKey: DACOQFZGGLCXMA-UHFFFAOYSA-N
Synonyms: Eterobarb, Eterobarbital, 27511-99-5, Eterobarbe, Eterobarbo, EX 12-095, Eterobarbum, RMI 16,238, N,N'-Dimethoxymethylphenobarbital, RMI-16238, 5-Ethyl-1,3-bis(methoxymethyl)-5-phenylbarbituric acid, DTXSID9045710, EX-12-095, 432SI047GA, DTXCID7025710, enterobarb, RefChem:921191, Antilon, 1,3-Bis(methoxymethyl)phenobarbital, 1,3-Bis(methoxymethyl)-5-ethyl-5-phenylbarbituric acid, 5-ethyl-1,3-bis(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione, 5-Ethyl-1,3-bis(methoxymethyl)-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione, MLS000112274, Barbituric acid, 5-ethyl-1,3-bis(methoxymethyl)-5-phenyl-, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-1,3-bis(methoxymethyl)-5-phenyl-, 5-ethyl-1,3-bis(methoxymethyl)-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione, SMR000108188, BARBITURIC ACID, 1,3-BIS(METHOXYMETHYL)-5-ETHYL-5-PHENYL-, EX 12-095;RMI 16238, Eterobarbe [INN-French], Eterobarbum [INN-Latin], Eterobarbo [INN-Spanish], CAS-27511-99-5, BRN 0570278, Eterobarb [USAN:INN:BAN], UNII-432SI047GA, Eterobarb;, Antilon (TN), 1,3-Dimethoxymethyl-5-ethyl-5-phenylbarbituric acid, ETEROBARB [INN], Opera_ID_119, ETEROBARB [MI], Eterobarb (USAN/INN), ETEROBARB [USAN], ETEROBARB [MART.], Dimethoxymethylphenobarbital;, Oprea1_077095, Oprea1_172728, SCHEMBL35417, MLS001074303, CHEMBL327407, CHEBI:135366, DACOQFZGGLCXMA-UHFFFAOYSA-N, HMS1586N08, HMS2232A07, Tox21_110991, STK091981, AKOS000650439, Tox21_110991_1, NCGC00075916-01, NCGC00075916-02, NCGC00075916-04, DA-63292, HY-114692, CS-0064100, NS00120912, ST50882181, D04077, SR-01000488843, Q5402802, SR-01000488843-1, BRD-K64834129-001-19-6, 1,3-bis(methoxymethyl)-5-ethyl-5-phenyl-1,3,5-trihydropyrimidine-2,4,6-trione
Theoretical properties:
molecular_formula: C16H20N2O5
molecular_weight: 320.34 g/mol
exact_mass: 320.13722174 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: 76.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Eterobarb is a member of barbiturates.
chembl: ETEROBARB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Eterobarb (Antilon) is a barbiturate derivative. It has mainly anticonvulsant action with less sedative effects than the closely related compound phenobarbital. It saw reasonable success in clinical trials, but is not in widespread medical use.
Compound: Vabicaserin
SMILES: N12c3c(cccc3CNCC1)[C@H]4CCC[C@H]4C2
InChIKey: NPTIPEQJIDTVKR-STQMWFEESA-N
Synonyms: Vabicaserin, 887258-95-9, WD9550HPNL, Vabicaserina, Vabicaserine, Cyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, 1,2,3,4,6,6a,7,8,9,9a-decahydro-, (6aR,9aS)-, Cyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, 4,5,6,7,9,9a,10,11,12,12a-decahydro-, (9aR,12aS)-rel-(-)-, DTXSID601336565, (-)-(9aR*,12aS*)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, (9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta(4,5)pyrido(3,2,1-jk)(1,4)benzodiazepine, DTXSID80977680, vabicaserinum, (9aR,12aS)-4,5,6,7,9,9a,10,11,12,12a-Decahydrocyclopenta[4,5]pyrido[3,2,1-jk][1,4]benzodiazepine, RefChem:901531, DTXCID101766771, DTXCID501405022, (12R,16S)-7,10-diazatetracyclo(8.6.1.0^(5,17).0^(12,16))heptadeca-1,3,5(17)-triene, Vabicaserin [INN], 620948-93-8, UNII-WD9550HPNL, (-)-Vabicaserin, Vabicaserin free base, VABICASERIN [WHO-DD], SCHEMBL2980790, CHEMBL2110670, SCHEMBL29360834, BDBM50076216, DB12071, (-)-(9Ar*,12as*)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta(4,5)pyrido(3,2,1- jk)(1,4)benzodiazepine, NS00071905, Q7907856, (9ar,12as)-4,5,6,7,9,9a,10,11,12,12a-decahydrocyclopenta[c][1,4]diazepino[6,7,1-ij]quinoline, Cyclopenta[4,5]pyrido[3,2,1-jk][1,4]benzodiazepine, 4,5,6,7,9,9a,10,11,12,12a-decahydro-, (9aR,12aS)-
Theoretical properties:
molecular_formula: C15H20N2
molecular_weight: 228.33 g/mol
exact_mass: 228.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 15.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VABICASERIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Vabicaserin (codenamed SCA-136) was a novel antipsychotic and anorectic under development by Wyeth. As of 2010 it is no longer in clinical trials for the treatment of psychosis. It was also under investigation as an antidepressant but this indication appears to have been dropped as well.
Vabicaserin acts as a selective 5-HT2C receptor full agonist (Ki = 3 nM; EC50 = 8 nM; IA = 100% (relative to 5-HT)) and 5-HT2B receptor antagonist (IC50 = 29 nM). It is also a very weak antagonist at the 5-HT2A receptor (IC50 = 1,650 nM), though this action is not clinically significant. By activating 5-HT2C receptors, vabicaserin inhibits dopamine release in the mesolimbic pathway, likely underlying its efficacy in alleviating positive symptoms of schizophrenia, and increases acetylcholine and glutamate levels in the prefrontal cortex, suggesting benefits against cognitive symptoms as well.
Compound: Tellimagrandin II
SMILES: O=C1OC2C(OC(=O)c3cc(O)c(O)c(c3)O)C(OC(=O)c4cc(O)c(O)c(c4)O)C(OC(=O)c5cc(O)c(O)c(c5)O)OC2COC(c6c(-c7c1cc(O)c(c7O)O)c(O)c(O)c(O)c6)=O
InChIKey: JCGHAEBIBSEQAD-UHFFFAOYSA-N
Synonyms: Tellimagrandin II, 81571-72-4, [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate, DTXSID201002061, (3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis((3,4,5-trihydroxybenzoyl)oxy)-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate, RefChem:187755, DTXCID101429000, Cornustannin 2, beta-D-Glucopyranose, cyclic 4,6-((1S)-4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate), C41H30O26, SCHEMBL618555, orb1690241, HY-N9386, AKOS040758365, DA-68030, MS-31750, CS-0159630, D85207, 1,2,3-Tri-O-galloyl-4,6-(S)-hexahydroxydiphenoyl-b-D-glucopyranose, .beta.-D-Glucopyranose, cyclic 4,6-[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate), 2,3,4,5,6,7-hexahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecine-13,14,15-triyl tris(3,4,5-trihydroxybenzoate), beta-D-Glucopyranose, cyclic 4,6-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)
Theoretical properties:
molecular_formula: C41H30O26
molecular_weight: 938.7 g/mol
exact_mass: 938.10253106 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 9
heavy_atom_count: 67
topological_polar_surface_area: 444 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tellimagrandin II is the first of the ellagitannins formed from 1,2,3,4,6-pentagalloyl-glucose. It can be found in Geum japonicum and Syzygium aromaticum (clove).
Tellimagrandin II is an isomer of punicafolin or nupharin A, but the hexahydroxydiphenoyl group is not attached to the same hydroxyl groups in the glucose molecule.
The compound shows anti-herpesvirus properties.
Compound: DIMETHAZAN
SMILES: O=c1n(c(=O)c2n(CCN(C)C)cnc2n1C)C
InChIKey: CMKUGKVVUUGBHJ-UHFFFAOYSA-N
Synonyms: DIMETHAZAN, 519-30-2, Dimethazanum, Dimetazan, H943V308AD, DTXSID10199858, RefChem:1074311, DTXCID70122349, 7-(2-(Dimethylamino)ethyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione, 208-266-1, Dimethazan [INN], 7-[2-(dimethylamino)ethyl]-1,3-dimethylpurine-2,6-dione, 7-(2-Dimethylaminoethyl)theophylline, Dimetazano, 7-[2-(dimethylamino)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione, Dimetazano [INN-Spanish], Dimethazanum [INN-Latin], UNII-H943V308AD, EINECS 208-266-1, DIMETHAZAN [MI], Oprea1_473124, SCHEMBL49056, CHEMBL1739955, CHEBI:135024, 7-(2-Dimethylaminoethyl)-1,3-dimethyl-2,6(1H,3H)-purindion, STK677633, 1,2,3,6-Tetrahydro-1,3-dimethyl-7-(2-dimethylaminoethyl)-2,6-purindion, 1,3-Dimethyl-7-(2-dimethylaminoeethyl)-2,6-dioxo-1,2,3,6-tetrahydropurin, 7-(2-Dimethylaminoethyl)-1,3-dimethyl-2,6(1H,3H)-purindion [IUPAC], AKOS001680195, CCG-115533, 7-[2-(dimethylamino)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, NCGC00245876-01, NS00043623, Q5277304, 3,7-Dihydropurine-2,6-dione, 7-(2-dimethylaminoethyl)-1,3-dimethyl-
Theoretical properties:
molecular_formula: C11H17N5O2
molecular_weight: 251.29 g/mol
exact_mass: 251.13822480 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dimethazan is an oxopurine.
chembl: DIMETHAZAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dimethazan (Elidin) is a stimulant drug of the xanthine class related to caffeine and theophylline. It also has tranquilizing and respiratory-stimulating effects and has been sold as an antidepressant.
Compound: Butynamine
SMILES: N(C(C#C)(C)C)(C(C)(C)C)C
InChIKey: PAVORIOUUILGMQ-UHFFFAOYSA-N
Synonyms: Butynamine, 3735-65-7, N-tert-butyl-N,2-dimethylbut-3-yn-2-amine, Butynamine [INN], tert-butyl(methyl)(2-methylbut-3-yn-2-yl)amine, 313QE5199Z, N-tert-Butyl-N,1,1-trimethyl-2-propynylamine, Butinamina, SCHEMBL2109905, CHEMBL2104389, UNII-313QE5199Z, DTXSID50863263, AKOS006240456, NS00124276, EN300-1587885, N-tert-Butyl-N,1,1-trimethyl-2-propynylamine., Q5003183, Z1198155441
Theoretical properties:
molecular_formula: C10H19N
molecular_weight: 153.26 g/mol
exact_mass: 153.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BUTYNAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Butynamine is a tertiary (a highly hindered) aliphatic amine which has antihypertensive effects.
Compound: AMINOMETRADINE
SMILES: O=c1n(c(N)cc(n1CC)=O)CC=C
InChIKey: NGXUUAFYUCOICP-UHFFFAOYSA-N
Synonyms: AMINOMETRADINE, Mictine, 642-44-4, Aminometramide, Catapyrin, Katapyrin, Allacyl, Mincard, Alacil, 1-Allyl-6-amino-3-ethyluracil, Aminometradina, Aminometradinum, Aminometradine [INN:BAN], Aminometradinum [INN-Latin], Aminometradina [INN-Spanish], 1-Ethyl-3-allyl-6-aminouracil, UNII-PPM8SX5Q3V, PPM8SX5Q3V, EINECS 211-384-6, Uracil, 1-allyl-6-amino-3-ethyl-, BRN 0175533, S.C. 3497, 1-Allyl-6-amino-3-ethyl-2,4(1H,3H)-pyrimidinedione, 1-Allyl-3-ethyl-6-aminotetrahydropyrimidinedione, AMINOMETRADINE [MI], AMINOMETRADINE [INN], AMINOMETRADINE [MART.], AMINOMETRADINE [WHO-DD], 1-Allyl-3-ethyl-6-amino-1,2,3,4-tetrahydro-2,4-pyrimidinedione, 6-Amino-3-ethyl-1-(2-propenyl)-2,4(1H,3H-)-pyrimidinedione, DTXSID00214403, 4-25-00-04113 (Beilstein Handbook Reference), Aminometradinum (INN-Latin), Aminometradina (INN-Spanish), AMINOMETRADINE (MART.), RefChem:112054, DTXCID60136894, 211-384-6, 1-allyl-6-amino-3-ethylpyrimidine-2,4(1H,3H)-dione, 6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione, SCHEMBL309849, orb1698459, CHEMBL2104036, CHEBI:134853, NGXUUAFYUCOICP-UHFFFAOYSA-N, SBB091879, AKOS006271568, DB-126827, NS00035660, AB-323/25048029, SR-01000944974, Q4746463, SR-01000944974-1, 6-Amino-3-ethyl-1-(prop-2-en-1-yl)pyrimidine-2,4(1H,3H)-dione, 6-amino-3-ethyl-1-prop-2-enyl-1,3-dihydropyrimidine-2,4-dione
Theoretical properties:
molecular_formula: C9H13N3O2
molecular_weight: 195.22 g/mol
exact_mass: 195.100776666 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 66.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aminometradine is a pyrimidone.
chembl: AMINOMETRADINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aminometradine (sold as Mictine and Mincard, among others) is a weak diuretic which was used to control oedema in those who suffered mild congestive heart failure.
Alkyl uracil derivatives have been known for some time to act as diuretic agents in experimental animals. The toxicity of these agents precluded their use in the clinic. Appropriate modification of the molecule, did, however yield diuretic agents in man.
Compound: Adatanserin
SMILES: O=C(NCCN1CCN(c2ncccn2)CC1)C34CC5CC(C3)CC(C4)C5
InChIKey: HPFLVTSWRFCPCV-UHFFFAOYSA-N
Synonyms: Adatanserin, 127266-56-2, adatanserina, adatanserine, W5U6WQM26H, Wy-50324, WY 50324, DTXSID90869749, adatanserinum, RefChem:109655, DTXCID00200629, N-(2-(4-(2-pyrimidinyl)-1-piperazinyl)ethyl)tricyclo(3.3.1.1)decane-1-carboxamide, Adatanserin [INN], N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}adamantane-1-carboxamide, Tricyclo(3.3.1.1(3,7))decane-1-carboxamide, N-(2-(4-(2-pyrimidinyl)-1-piperazinyl)ethyl)-, CHEMBL545793, UNII-W5U6WQM26H, N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide, MLS006011548, SCHEMBL247559, orb1703828, CHEMBL1194252, CHEMBL2111138, BDBM50083287, BDBM50544115, EBC-07337, AKOS040745482, SMR004703314, HY-121053, CS-0079368, EN300-1700020, L001372, SR-01000945138, Q4680877, SR-01000945138-1, BRD-K67789209-001-01-0, Z749259376, N-(2-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)ETHYL)-1-ADAMANTANECARBOXAMIDE, Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl]-, Adamantane-1-carboxylic acid [2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl]-amide; Dihydrochloride, N-(2-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)ETHYL)TRICYCLO(3.3.1.1(SUP (3.7))DECANE-1-CARBOXAMIDE, TRICYCLO(3.3.1.13,7)DECANE-1-CARBOXAMIDE, N-(2-(4-(2-PYRIMIDINYL)-1-PIPERAZINYL)ETHYL)
Theoretical properties:
molecular_formula: C21H31N5O
molecular_weight: 369.5 g/mol
exact_mass: 369.25286063 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 27
topological_polar_surface_area: 61.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ADATANSERIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Adatanserin (WY-50,324, SEB-324) is a mixed 5-HT1A receptor partial agonist and 5-HT2A and 5-HT2C receptor antagonist. It was under development by Wyeth as an antidepressant but was ultimately not pursued.
Adantaserin has been shown to be neuroprotective against ischemia-induced glutamatergic excitotoxicity, an effect which appears to be mediated by blockade of the 5-HT2A receptor.
Compound: NBUMP
SMILES: O=C(NCCCCN1CCN(c2c(OC)cccc2)CC1)C34CC5CC(C3)CC(C4)C5
InChIKey: PRZPXKIXNNNNCD-UHFFFAOYSA-N
Synonyms: NBUMP, G184WXO36J, UNII-G184WXO36J, RK-153, 134390-72-0, N-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)tricyclo(3.3.1.13,7)decane-1-carboxamide, Tricyclo(3.3.1.13,7)decane-1-carboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-, RefChem:164914, CHEMBL26533, N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide, SCHEMBL8925143, DTXSID901029353, BDBM50007170, PD075739, Q12746157, Adamantane-1-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
Theoretical properties:
molecular_formula: C26H39N3O2
molecular_weight: 425.6 g/mol
exact_mass: 425.30422750 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 31
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: NBUMP is a highly selective 5-HT1A receptor partial agonist (Ki = 0.1 nM; IA = 40%) with an arylpiperazine structure. It is one of the highest affinity ligands for the 5-HT1A receptor known. It displays 460- and 260-fold selectivity for 5-HT1A over the α1-adrenergic and D2 receptors, respectively.
Compound: Gamfexine
SMILES: N(CCC(c1ccccc1)C2CCCCC2)(C)C
InChIKey: AJDSHXKJJDQZCJ-UHFFFAOYSA-N
Synonyms: Gamfexine, 7273-99-6, 3-cyclohexyl-N,N-dimethyl-3-phenylpropan-1-amine, WIN 1344, 3U2V80KPAL, WIN-1344, N,N-Dimethyl-gamma-phenylcyclohexanepropylamine, Gamfexine [USAN:INN], UNII-3U2V80KPAL, Ganfexina, Gamfexin; N,N-Dimethyl-gamma-phenylcyclohexanepropylamine; Win 1344, GAMFEXINE [INN], Gamfexine (USAN/INN), GAMFEXINE [USAN], SCHEMBL123163, Benzenepropanamine, .gamma.-cyclohexyl-N,N-dimethyl-, CHEMBL2106747, DTXSID50864033, NS00120105, D04298, Benzenepropanamine, Gama-cyclohexyl-N,N-dimethyl-, Benzenepropanamine, gamma-cyclohexyl-N,N-dimethyl-, Q5520156, Gamfexin; N,N-Dimethyl--phenylcyclohexanepropylamine; Win 1344
Theoretical properties:
molecular_formula: C17H27N
molecular_weight: 245.4 g/mol
exact_mass: 245.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: GAMFEXINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Gamfexine (WIN-1,344) is a centrally acting stimulant drug, which was tested as an adjunct treatment for withdrawn patients with schizophrenia, but while effective for treating withdrawal it made psychotic symptoms worse.
It was stated that gamfexine was the progenitor in the discovery of venlafaxine. This could be the reason why both agents share the same suffix.