| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 28 | Yes |
Popular Name: 4-[1-ethyl-4-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide 4-[1-ethyl-4-(4-fluorophenyl)-5-…
None
| 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) | 4.15 | 5.79 | -11.68 | 2 | 5 | 0 | 78 | 413.396 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | EP1058559A1; US5486534; US5580985; US5972986; US5990148; US6025353; US6028072; US6136804; US6136839; WO1998022101A2; WO1999020110A1; WO1999044640A1; WO1999045913A1; WO1999059635A1; WO2000018352A2; WO2000027382A2 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-1-E | Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 1360 | 0.29 | Binding ≤ 10μM |
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 33 | 0.37 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 33 | 0.37 | Binding ≤ 1μM |
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 1360 | 0.29 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 33 | 0.37 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
