| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 13th, 2005 | 21 | No |
Popular Name: Nimesulide Nimesulide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 51803-78-2 , [51803-78-2]
4'-Nitro-2'-phenoxymethanesulfonanilide
4'-Nitro-2'-phenoxymethansulfonanilid
4-Nitro-2-phenoxy-methanesulfonanilide
4-NITRO-2-PHENOXYMETHANESULFONANILIDE
51803-78-2; D01049; Nimesulide (JAN/INN)
51803-78-2; Nimesulide; Prestwick_618
Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)-
Methanesulfonamide, N-(4-nitro-2-phenoxyphenyl)- (9CI)
Methanesulfonanilide, 4'-nitro-2'-phenoxy-
N-(4-Nitro-2-phenoxyphenyl)methanesulfonamide
N-[4-Nitro-2-phenoxyphenyl]-methanesulfonamide
| 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) | 2.81 | 4.93 | -37.19 | 0 | 7 | -1 | 103 | 307.307 | 5 | ↓ |
| Mid Mid (pH 6-8) | 2.81 | 4.82 | -11.73 | 1 | 7 | 0 | 101 | 308.315 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.82e-02 g/l | DrugBank-withdrawn |
| MP | 143 - 144 °C | Fluorochem |
| Purity | >99% | Fluorochem |
| Indications | anti-inflammatory, NSAID, osteoarthritis, analgesic | KeyOrganics Bioactives |
| Indications | anti-inflammatory, osteoarthritis, analgesic | KeyOrganics Bioactives |
| Therapy | antiinflammatory | SMDC Iconix |
| Indications | antiinflammatory, NSAID, osteoarthritis, analgesic | KeyOrganics Bioactives |
| Target | COX | Selleck Chemicals |
| Patent Database Links | EP1473288; EP1518555; EP1582221; EP1602334; EP1604976; EP1832575; EP1889847; EP1902705; EP1932516; EP1938803; US2003013702; US2004161481; US2005080003; US2005101661; US2006135511; US2006148790; US2007184109; US2007196350; US2007203212; US2007248645; US200 | ChEBI |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 3760 | 0.36 | Binding ≤ 10μM |
| PGH2-8-E | Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic | Eukaryotes | 400 | 0.43 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 400 | 0.43 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 15 | 0.52 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 3760 | 0.36 | Binding ≤ 10μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 6200 | 0.35 | Binding ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 400 | 0.43 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 1300 | 0.39 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
