| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 6th, 2004 | 30 | No |
Popular Name: Rimonabant Rimonabant
Find On: PubMed — Wikipedia — Google
CAS Numbers: 158681-13-1 , 158681-13-1; 168273-06-1 , 168273-06-1 , N/A , [158681-13-1]
(R)-2-(4-isobutylphenyl)propionylmethanesulfonamide
168273-06-1; Acomplia (TN); D05731; Rimonabant (JAN/USAN/INN)
168273-06-1; C14319; Rimonabant; SR 141716
1H-Pyrazole-3-carboxamide, 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-
2-(4-isobutylphenyl)propionylmethanesulfonamide
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-1-piperidinyl-1H-pyrazole-3-carboxamide
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
5-(p-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidinopyrazole-3-carboxamide
Benzeneacetamide, alpha-methyl-4-(2-methylpropyl)-N-(methylsulfonyl)-, (alphaR)-
CHLOROPHENYLDICHLOROPHENYLMETHYLPIPERIDINYLPYRAZOLECARBOXAMID
SR 141716;SR 141716A;SR141716;SR141716A
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 5.22 | 12.29 | -7.95 | 1 | 5 | 0 | 50 | 463.796 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 2.00e-03 g/l | DrugBank-approved |
| Purity | 95+% | Matrix Scientific |
| biological_use | Anorectic anti-obesity drug | IBScreen Bioactives ZereneX Building Blocks |
| Indications | antiobesity | KeyOrganics Bioactives |
| biological_use | Appetite reduction drug | IBScreen Bioactives |
| Target | Cannabinoid Receptor | Selleck Chemicals |
| mechanism | Cannabinoid receptor antagonist | IBScreen Bioactives ZereneX Building Blocks |
| mechanism | Inverse agonist for the cannabinoid receptor CB1 | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CNR1-1-E | Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2 | 0.41 | Binding ≤ 10μM |
| CNR2-1-E | Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic | Eukaryotes | 514 | 0.29 | Binding ≤ 10μM |
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 4800 | 0.25 | Binding ≤ 10μM |
| CNR1-1-E | Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8990 | 0.24 | Functional ≤ 10μM |
| CP2C9-1-E | Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 5 | 0.39 | ADME/T ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z50594-1-O | Mus Musculus (cluster #1 Of 9), Other | Other | 2 | 0.41 | Functional ≤ 10μM |
| Z50597-1-O | Rattus Norvegicus (cluster #1 Of 12), Other | Other | 1 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CNR1_RAT | P20272 | Cannabinoid CB1 Receptor, Rat | 0.17 | 0.46 | Binding ≤ 1μM |
| CNR1_MOUSE | P47746 | Cannabinoid CB1 Receptor, Mouse | 1.8 | 0.41 | Binding ≤ 1μM |
| CNR1_HUMAN | P21554 | Cannabinoid CB1 Receptor, Human | 0.19 | 0.45 | Binding ≤ 1μM |
| CNR2_MOUSE | P47936 | Cannabinoid CB2 Receptor, Mouse | 514 | 0.29 | Binding ≤ 1μM |
| CNR2_HUMAN | P34972 | Cannabinoid CB2 Receptor, Human | 1.9 | 0.41 | Binding ≤ 1μM |
| CNR1_MOUSE | P47746 | Cannabinoid CB1 Receptor, Mouse | 1.8 | 0.41 | Binding ≤ 10μM |
| CNR1_HUMAN | P21554 | Cannabinoid CB1 Receptor, Human | 0.19 | 0.45 | Binding ≤ 10μM |
| CNR1_RAT | P20272 | Cannabinoid CB1 Receptor, Rat | 0.17 | 0.46 | Binding ≤ 10μM |
| CNR2_MOUSE | P47936 | Cannabinoid CB2 Receptor, Mouse | 1640 | 0.27 | Binding ≤ 10μM |
| CNR2_HUMAN | P34972 | Cannabinoid CB2 Receptor, Human | 1.9 | 0.41 | Binding ≤ 10μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 2790 | 0.26 | Binding ≤ 10μM |
| CNR1_MOUSE | P47746 | Cannabinoid CB1 Receptor, Mouse | 8990 | 0.24 | Functional ≤ 10μM |
| CNR1_HUMAN | P21554 | Cannabinoid CB1 Receptor, Human | 0.11 | 0.46 | Functional ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 0.25 | 0.45 | Functional ≤ 10μM |
| Z50594 | Z50594 | Mus Musculus | 1.98 | 0.41 | Functional ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 1.1 | 0.42 | Functional ≤ 10μM |
| CP2C9_HUMAN | P11712 | Cytochrome P450 2C9, Human | 5.3 | 0.39 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Class A/1 (Rhodopsin-like receptors) | |
| CYP2E1 reactions | |
| G alpha (i) signalling events | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Voltage gated Potassium channels | |
| Xenobiotics |
