JAZL/ChemGist-CHON huggingface dataset:
Compound: Etazocine
SMILES: Oc1cc2c(C[C@@H]3N(C)CC[C@]2([C@H]3CC)CC)cc1
InChIKey: JYRBQCWXZNDERM-XIRDDKMYSA-N
Synonyms: Etazocine, 34254-87-0, 25Z262VU9E, (2S,6S,11R)-6,11-Diethyl-1,2,3,4,5,6-hexahydro-3-methyl-2,6-methano-3-benzazocin-8-ol, RefChem:905911, DTXCID201515397, 1,2,3,4,5,6-Hexahydro-6,11-diethyl-3-methyl-2,6-methano-3-benzazocin-8-ol, DTXSID701030299, (+)-Etazocine, SCHEMBL29396008, Q5402456, (1S,9S,13R)-1,13-diethyl-10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol, 2,6-Methano-3-benzazocin-8-ol, 6,11-diethyl-1,2,3,4,5,6-hexahydro-3-methyl-, (2S,6S,11R)-
Theoretical properties:
molecular_formula: C17H25NO
molecular_weight: 259.4 g/mol
exact_mass: 259.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Etazocine (NIH-7856) is an opioid analgesic of the benzomorphan family which was never marketed. It acts as a partial agonist of the opioid receptors, with mixed agonist and antagonist effects. In animal studies, it was shown to induce analgesia, dependency, and respiratory depression, with overall effects similar to those of morphine, but with substantially reduced potency in comparison.
Compound: Anazocine
SMILES: O(C1(c2ccccc2)C3CN(C)CC1CCC3)C
InChIKey: YFFNPIAPUDUYAU-UHFFFAOYSA-N
Synonyms: Anazocine, Anazocine [INN], 15378-99-1, Anazocino, Anazocinum, Anazocinum [INN-Latin], Anazocino [INN-Spanish], anazocina, UNII-K2S5VMM2SG, K2S5VMM2SG, 9-methoxy-3-methyl-9-phenyl-3-azabicyclo[3.3.1]nonane, BRN 1534832, 9-Methoxy-3-methyl-9-phenyl-3-azabicyclo(3.3.1)nonane, 9-syn-Methoxy-3-methyl-9-phenyl-3-azabicyclo(3.3.1)nonan, syn-9-Methoxy-3-methyl-9-phenyl-3-azabicyclo(3.3.1)nonane, 4-beta-Methoxy-1-methyl-4-alpha-phenyl-3-alpha,5-alpha-propanopiperidine, 5-21-03-00136 (Beilstein Handbook Reference), Anazocinum (INN-Latin), Anazocino (INN-Spanish), 3-AZABICYCLO(3.3.1)NONANE, 9-METHOXY-3-METHYL-9-PHENYL-, syn-, RefChem:112549, Azabicyclane, CHEMBL2105792, SCHEMBL30615317, DTXSID30864591, 9-syn-Methoxy-3-methyl-9-phenyl-3-azabicyclo(3.3.1)nonane, NS00126891, Q4752464
Theoretical properties:
molecular_formula: C16H23NO
molecular_weight: 245.36 g/mol
exact_mass: 245.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ANAZOCINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Anazocine (INN; also known as azabicyclane or CS-307) is an opioid analgesic of the morphan/benzomorphan family developed in the middle 1960s in the United States which was never marketed.  It is listed by some sources as a teratogen.
The structure and properties of several related α- and β-azabicyclane opioids was explored. Anazocine's chemical and structural relatives include opioid partial agonists, mixed agonist-antagonists, pure agonists, antagonists, and atypical non-opioid analgesics.  It was tested in pigeons and in other experiments which contrasted and compared its analgesic effects to those of the phenazepine opioid ethoheptazine and the phenalkoxam open chain opioid propoxyphene, and pethidine as well.
Compound: Ibazocine
SMILES: Oc1cc2c(C[C@H]3N(CC=C(C)C)CC[C@@]2(C3(C)C)C)cc1
InChIKey: CFUQBFQTFMOZBK-QUCCMNQESA-N
Synonyms: Ibazocine, Ibazocine [INN], Ibazocin, Ibazocina, Ibazocinum, UNII-161094WKHI, 161094WKHI, 57653-28-8, 1,2,3,4,5,6-Hexahydro-6,11,11-trimethyl-3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocin-8-ol, 2,6-METHANO-3-BENZAZOCIN-8-OL, 1,2,3,4,5,6-HEXAHYDRO-6,11,11-TRIMETHYL-3-(3-METHYL-2-BUTEN-1-YL)-, 2,6-METHANO-3-BENZAZOCIN-8-OL, 1,2,3,4,5,6-HEXAHYDRO-6,11,11-TRIMETHYL-3-(3-METHYL-2-BUTENYL)-, RefChem:147558, 2,6-methano-3-benzazocin-8-ol,1,2,3,4,5,6-hexahydro-6,11,11-trimethyl-3-(3-methyl-2-buten-1-yl)-, DTXSID801024136, Q15409431
Theoretical properties:
molecular_formula: C20H29NO
molecular_weight: 299.4 g/mol
exact_mass: 299.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ibazocine (INN, USAN) is an opioid analgesic which was never marketed.
Compound: SCHEMBL488943
SMILES: O([C@H]1[C@@]2(c3c(ccc(c3)O)C[C@H]1N(CC4CC4)CC2)C)C
InChIKey: IOZWXJXXVLARQC-KURKYZTESA-N
Synonyms: SCHEMBL488943
Theoretical properties:
molecular_formula: C18H25NO2
molecular_weight: 287.4 g/mol
exact_mass: 287.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: Oc1cc2c(C[C@H]3N(CCC#C)CC[C@]2(O)C3(C)C)cc1
InChIKey: YEFFVIUQXXNVGG-SJLPKXTDSA-N
Theoretical properties:
molecular_formula: C18H23NO2
molecular_weight: 285.4 g/mol
exact_mass: 285.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: (+/-)-Ethylketazocine
SMILES: O=C1c2c(cc(O)cc2)[C@]3(CCN([C@@H]1C3C)CC4CC4)CC
InChIKey: SEJUQQOPVAUETF-MKFRLIFGSA-N
Synonyms: (+/-)-Ethylketazocine, (1S,9R)-10-(Cyclopropylmethyl)-1-ethyl-4-hydroxy-13-methyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-one, (+/-)-Ethylketocyclazocine, Q5404495, 2,6-Methano-3-benzazocin-1(2H)-one, 3-(cyclopropylmethyl)-6-ethyl-3,4,5,6-tetrahydro-8-hydroxy-11-methyl-, (2R,6S,11S)-rel- (9CI)
Theoretical properties:
molecular_formula: C19H25NO2
molecular_weight: 299.4 g/mol
exact_mass: 299.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethylketazocine (WIN-35,197-2), is an opioid drug of the benzomorphan family which has been used extensively in scientific research in the last few decades as a tool to aid in the study of the κ-opioid receptor. However, due to its relatively poor selectivity for the κ-opioid receptor over the μ- and δ-opioid receptors (of which it has approximately 80% and 20% of the affinity for, respectively, in comparison), as well as its relatively poor intrinsic activity at all sites (i.e., acts as a partial agonist with mixed agonist and antagonist properties), it has been mostly replaced in recent times by newer and more potent and selective compounds like U-50,488 and ICI-199,441.
Compound: 54063-47-7
SMILES: Oc1cc2c(CC3N(CC4CC4)CCC2(C3(C)C)CC)cc1
InChIKey: AFZOCGNTFCGOEE-UHFFFAOYSA-N
Synonyms: 54063-47-7, 10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol, SCHEMBL2109194, CHEMBL2105066, DTXSID401023893, NS00120061, Q5530577, Gemozocinum; UNII-V1A2S0LB62; 2-Cyclopropylmethyl-9,9-dimethyl-5-ethyl-2-hydroxy-6,7-benzomorphan;
Theoretical properties:
molecular_formula: C20H29NO
molecular_weight: 299.4 g/mol
exact_mass: 299.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: GEMAZOCINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Gemazocine (R-15,497), also known as cyclogemine, is a non-selective opioid antagonist of the benzomorphan class. It may have partial agonist properties at some of the opioid receptors, such as at the kappa receptor (as it induces dysphoric effects in humans), but seems to be generally antagonistic in its actions.
Compound: DTXSID30990187
SMILES: O=C(CCC1([C@@]2(c3c(ccc(c3)O)C[C@H]1N(C)CC2)C)C)CCC4CCCC4
InChIKey: LOYWOYCPSWPKFH-CSIQULDISA-N
Synonyms: DTXSID30990187, 69924-29-4, 1-Cyclopentyl-5-(8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl)pentan-3-one, RefChem:1055332, DTXCID801417292, (-)-quadazocine, 1-cyclopentyl-5-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one, (-)-WIN 44,441, SCHEMBL990529, GTPL1633, CHEBI:230107, Q7268283, 1-cyclopentyl-5-[(2R,6S)-8-hydroxy-3,6,11-trimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-3-benzazocin-11-yl]pentan-3-one
Theoretical properties:
molecular_formula: C25H37NO2
molecular_weight: 383.6 g/mol
exact_mass: 383.282429423 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quadazocine is a benzazocine.
wikipedia: Quadazocine (WIN-44,441) is an opioid antagonist of the benzomorphan family which is used in scientific research. It acts as a silent antagonist at all three of the major opioid receptors—μ, κ, and δ, but with a significant preference in affinity for the μ receptor and the κ2 subtype. As such, it has been touted as a "κ2-selective" antagonist, though this is not entirely accurate on account of its similar affinity for the μ receptor. As would be expected, quadazocine reverses the effects (e.g., analgesia) of opioid agonists like morphine and fentanyl in animals.
Compound: NMP-7
SMILES: O=C(N1CCCCC1)c2cc3c(n(CCCCC)c4c3cccc4)cc2
InChIKey: NZEVKZAEMSMLMC-UHFFFAOYSA-N
Synonyms: NMP-7, 1358039-07-2, (9-pentyl-9H-carbazol-3-yl)(piperidin-1-yl)methanone, CHEMBL2441251, (9-pentylcarbazol-3-yl)-piperidin-1-ylmethanone, SCHEMBL601568, 8G2SU6V9L7, orb1701866, SCHEMBL29445342, NZEVKZAEMSMLMC-UHFFFAOYSA-N, DTXSID901030302, GLXC-07008, BDBM50494083, AKOS040747214, (9-Pentyl-9H-carbazol-3-yl)-1-piperidinylmethanone, Q6954747, (9-Pentyl-9H-carbazol-3-yl)(1-piperidinyl)methanone, Methanone, (9-pentyl-9H-carbazol-3-yl)-1-piperidinyl-
Theoretical properties:
molecular_formula: C23H28N2O
molecular_weight: 348.5 g/mol
exact_mass: 348.220163521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 25.2 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: NMP-7 is a drug which acts as both a non-selective agonist of the CB1 and CB2 cannabinoid receptors, and also as a blocker of T-type calcium channels, the target of anticonvulsant drugs such as ethosuximide. NMP-7 has an agonist EC50 of 96.9nM at CB1 and 10.5nM at CB2, and an IC50 of 1.84μM for blocking Cav3.2 T-type calcium channels. In animal studies it produces potent analgesic effects in a variety of different tests.
Compound: IMAGABALIN
SMILES: O=C(O)C[C@@H](N)C[C@@H](CCC)C
InChIKey: JXEHXYFSIOYTAH-SFYZADRCSA-N
Synonyms: IMAGABALIN, 610300-07-7, (3S,5R)-3-AMINO-5-METHYLOCTANOIC ACID, Imagabalina, Imagabaline, NDG6931B7H, PF-00195889, pd0332334, PD-0332334, (3s,5r)-3-amino-5-methyl-octanoic acid, PD 0332334, Octanoic acid, 3-amino-5-methyl-, (3S,5R)-, DTXSID00976534, imagabalinum, RefChem:790599, DTXCID501403907, Imagabalin [USAN:INN], UNII-NDG6931B7H, PF 00195889, Imagabalin [USAN], IMAGABALIN [INN], Imagabalin (USAN/INN), SCHEMBL119441, orb1696952, CHEMBL2103836, AKOS040752068, DB12105, DB-289922, CS-0003590, NS00072239, D09627, Q6002030
Theoretical properties:
molecular_formula: C9H19NO2
molecular_weight: 173.25 g/mol
exact_mass: 173.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 12
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: IMAGABALIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Imagabalin (INN, USAN; PD-0332334) was an investigational drug that acts as a ligand for the α2δ subunit of the voltage-dependent calcium channel, with some selectivity for the α2δ1 subunit over α2δ2. It was under development by Pfizer as a pharmaceutical medication due to its hypothesized anxiolytic, analgesic, hypnotic, and anticonvulsant-like activity. It reached phase-III clinical trials for treatment of generalized anxiety disorder; however, the trials were terminated by the manufacturer. The drug is no longer under development.
Compound: Velleral
SMILES: O=CC=1C(=C[C@@H]2CC(C)(C)C[C@@H]2[C@H](C1)C)C=O
InChIKey: GUAUUIHVMRMGCT-MISXGVKJSA-N
Synonyms: Velleral, Lactarane, MS9HB5PQ54, DTXSID301030304, (3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde, RefChem:933961, DTXCID701517855, 50656-61-6, (-)-Vellearal, CHEMBL479316, SCHEMBL29610847, 5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3aR,8R,8aR)-, CHEBI:205523, Q7919171, (3aR,8R,8aR)-1,2,3,3a,8,8a-Hexahydro-2,2,8-trimethyl-5,6-azulenedicarboxaldehyde
Theoretical properties:
molecular_formula: C15H20O2
molecular_weight: 232.32 g/mol
exact_mass: 232.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Velleral is an organooxygen compound.
chembl: LACTARANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Velleral (2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde) is a sesquiterpene dialdehyde found in certain mushrooms, like Lactarius torminosus and Lactarius vellereus, after which it was named. The compound is thought to be part of a chemical defense system that protects the mushrooms against predation. First isolated in 1969, and characterized structurally in 1973, velleral has antimicrobial activity. Several syntheses have been devised.
Compound: 847968-58-5
SMILES: O=C(N1c2c(c3c(cccc3)cc2)CC1)Nc4cc(N5CCN(C)CC5)c(OC)cc4
InChIKey: HNWBOBAUHUFDES-UHFFFAOYSA-N
Synonyms: 847968-58-5, S32212, SCHEMBL6105574, SCHEMBL29550228, SCHEMBL30037676, DTXSID201030313, NCGC00379144-01, Q7388266, n-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]-1,2-dihydro-3h-benzo[e]indole-3-carboxamide, N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1,2-dihydrobenzo[e]indole-3-carboxamide
Theoretical properties:
molecular_formula: C25H28N4O2
molecular_weight: 416.5 g/mol
exact_mass: 416.22122615 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 31
topological_polar_surface_area: 48.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: S32212 is a drug which is under preclinical investigation as a potential antidepressant medicine. It behaves as a selective, combined 5-HT2C receptor inverse agonist and α2-adrenergic receptor antagonist (at all three subtypes—α2A, α2B, and α2C) with additional 5-HT2A and, to a lesser extent, 5-HT2B receptor antagonistic properties, and lacks any apparent affinity for the monoamine reuptake transporters or for the α1-adrenergic, H1, or mACh receptors. This profile of activity is compatible with the definition of a noradrenergic and specific serotonergic antidepressant (NaSSA), and as such, S32212 could in turn be classified as a NaSSA.
In animal studies, S32212 raised BDNF concentrations in the hippocampus and amygdala, increased the firing rate of neurons in the adrenergic perikarya in the locus coeruleus, increased levels of norepinephrine in the frontal cortex and hippocampus, and elevated frontal cortex levels of dopamine and acetylcholine, though not of serotonin or histamine. It produces effects indicative of antidepressant, anxiolytic, antiobsessional, antiaggressive, and cognitive- and sleep-enhancing properties in animal models, all while not perturbing body weight or sexual behavior.
Compound: 7619-17-2
SMILES: Oc1cc(ccc1)C(O)C(N)C
InChIKey: WXFIGDLSSYIKKV-UHFFFAOYSA-N
Synonyms: 7619-17-2, alpha-(1-Aminoethyl)-3-hydroxybenzenemethanol, RefChem:1076405, 3-(2-Amino-1-hydroxypropyl)phenol, m-Hydroxynorephedrine, Pressonex, (+)-Metaraminol, meta-Hydroxynorephedrine, (1r,2r)-1-(m-hydroxyphenyl)-2-amino-1-propanol, Metaraminol Impurity 14, CHEMBL29829, SCHEMBL3148045, SCHEMBL31144506, DTXSID50858992, WXFIGDLSSYIKKV-UHFFFAOYSA-N, AAA06159, WAA48043, 3-(2-amino-1-hydroxy-propyl)phenol, AKOS009208228, 3-(2-Amino-1-hydroxypropyl)phenol-, (-)- #, 1-.alpha.-(1-Aminoethyl)-m-hydroxybenzyl alcohol, F512077, L001281, Q4847848, (-)-.alpha.-(1-Aminoethyl)-m-hydroxybenzyl alcohol, F2173-0939, Benzyl alcohol, .alpha.-(1-aminoethyl)-m-hydroxy-, (-)-, Benzenemethanol, .alpha.-(1-aminoethyl)-3-hydroxy-, (R-(R*,S*))-, 20890-83-9
Theoretical properties:
molecular_formula: C9H13NO2
molecular_weight: 167.20 g/mol
exact_mass: 167.094628657 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 66.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A  sympathomimetic agent , it is used in the treatment of hypotension.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: meta-Hydroxynorephedrine or 3-hydroxynorephedrine, also known as 3,β-dihydroxyamphetamine, is an adrenergic drug of the amphetamine class which was patented as a vasopressor and nasal decongestant but was never marketed. It is the racemic form of the sympathomimetic drug metaraminol.
Compound: 1-(1-(1-methylcyclooctyl)-4-piperidinyl)-2-((3r)-3-piperidinyl)-1h-benzimidazole
SMILES: n1c2c(cccc2)n(c1[C@H]3CNCCC3)C4CCN(C5(CCCCCCC5)C)CC4
InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-N
Synonyms: 1-(1-(1-methylcyclooctyl)-4-piperidinyl)-2-((3r)-3-piperidinyl)-1h-benzimidazole, 1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-[(3R)-3-piperidinyl]-1H-benzimidazole, MCOPPB cpd, RefChem:156102, MCOPPB, 1028969-49-4, 8NMK0UG3HV, 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]benzimidazole, CHEMBL481512, MCOPPB (triHydrochloride), 1-(1-(1-Methylcyclooctyl)-4-piperidinyl)-2-(3R)-3-piperidinyl-1H-benzimidazole, 1-[1-(1-Methylcyclooctyl)-4-piperidinyl]-2-(3R)-3-piperidinyl-1H-benzimidazole, 1H-Benzimidazole, 1-(1-(1-methylcyclooctyl)-4-piperidinyl)-2-(3R)-3-piperidinyl-, MCOPPB 3HCl, UNII-8NMK0UG3HV, orb1705119, SCHEMBL15794718, SCHEMBL29430169, GTPL12419, DTXSID401018254, BDBM50255850, AKOS040744820, compound 1 [PMID: 19125610], EBC-499083, (R)-1-(1-(1-methylcyclooctyl)piperidin-4-yl)-2-(piperidin-3-yl)-1H-benzo[d]imidazole, NCGC00346896-01, NCGC00346896-02, HY-10886, CS-0002869, Q6714966, 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]-1H-benzimidazole
Theoretical properties:
molecular_formula: C26H40N4
molecular_weight: 408.6 g/mol
exact_mass: 408.32529729 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 30
topological_polar_surface_area: 33.1 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: The nociceptin opioid peptide receptor (NOP), also known as the nociceptin/orphanin FQ (N/OFQ) receptor or kappa-type 3 opioid receptor, is a protein that in humans is encoded by the OPRL1 (opioid receptor-like 1) gene. The nociceptin receptor is a member of the opioid subfamily of G protein-coupled receptors whose natural ligand is the 17 amino acid neuropeptide known as nociceptin (N/OFQ). This receptor is involved in the regulation of numerous brain activities, particularly instinctive and emotional behaviors. Antagonists targeting NOP are under investigation for their role as treatments for depression and Parkinson's disease, whereas NOP agonists have been shown to act as powerful, non-addictive painkillers in non-human primates.
Although NOP shares high sequence identity (~60%) with the ‘classical’ opioid receptors μ-OP (MOP), κ-OP (KOP), and δ-OP (DOP), it possesses little or no affinity for opioid peptides or morphine-like compounds. Likewise, classical opioid receptors possess little affinity towards NOP's endogenous ligand nociceptin, which is structurally related to dynorphin A.
Compound: Hexapradol
SMILES: OC(c1ccccc1)(c2ccccc2)C(N)CCCCC
InChIKey: ZVRZJTRBWTVKOJ-UHFFFAOYSA-N
Synonyms: Hexapradol, 15599-37-8, 2-amino-1,1-diphenylheptan-1-ol, Hexapradol [INN], alpha-(1-Aminohexyl)benzhydrol, I71G9YBD89, Hexapradolum, UNII-I71G9YBD89, 2-Amino-1,1-diphenylheptamol, orb1702204, SCHEMBL1816624, CHEMBL2107201, DTXSID60864605, AKOS040746894, .ALPHA.-(1-AMINOHEXYL)BENZHYDROL, NS00127366, Q15409434
Theoretical properties:
molecular_formula: C19H25NO
molecular_weight: 283.4 g/mol
exact_mass: 283.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 21
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HEXAPRADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hexapradol (INN) is a psychostimulant drug which was never marketed.
It also had cytoprotective/antiulcer properties.