| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 19 | Yes |
Popular Name: Carprofen Carprofen
Find On: PubMed — Wikipedia — Google
CAS Numbers: 52263-47-5 , 53716-49-7 , [53716-49-7]
( -)-6-Chlor-alpha-methyl-2-carbazolessigsaeure
(+-)-6-Chloro-alpha-methylcarbazole-2-acetic acid
(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid
(.+-.)-6-Chloro-.alpha.-methylcarbazole-2-acetic acid
2-(6-Chloro-9H-carbazol-2-yl)-propionic acid
2-(6-chloro-9H-carbazol-2-yl)propanoic acid
5-22-03-00391 (Beilstein Handbook Reference)
53716-49-7; Carprofen (USAN/INN); D03410; Rimadyl (TN)
6-Chlor-alpha-methyl-carbazol-2-essigsaeure
6-Chlor-alpha-methyl-carbazol-2-essigsaeure [German]
6-Chloro-alfa-methyl-9H-carbazole-2-acetic acid
6-Chloro-alpha-methyl-9H-carbazole-2-acetic acid
6-Chloro-alpha-methylcarbazole-2-acetic acid
9H-Carbazole-2-acetic acid, 6-chloro-.al
9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (-)-
9H-Carbazole-2-acetic acid, 6-chloro-.alpha.-methyl-, (.+-.)-
9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL-
9H-CARBAZOLE-2-ACETIC ACID, 6-CHLORO-alpha-METHYL-, (+-)-
| 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) | 4.32 | 9.07 | -47.04 | 1 | 3 | -1 | 56 | 272.711 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.79e-03 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| biological_use | Analgesic | IBScreen Bioactives |
| biological_use | Antiinflammatory agent | IBScreen Bioactives |
| Therapy | antiinflammatory, analgesic | SMDC Pharmakon |
| biological_use | Antipyretic | IBScreen Bioactives IBScreen Bioactives |
| Target | COX | Selleck Chemicals |
| Target | Others | Selleck Chemicals |
| mechanism | Prostaglandin antagonist | IBScreen Bioactives |
| UniProt Database Links | S226A_XENLA; S22A6_BOVIN; S22A6_DANRE; S22A6_HUMAN; S22A6_MACFA; S22A6_MOUSE; S22A6_PIG; S22A6_PONAB; S22A6_PSEAM; S22A6_RABIT; S22A6_RAT | ChEBI |
| Indications | veterinary NSAID | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 102 | 0.52 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 100 | 0.52 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 100 | 0.52 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
