| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 29th, 2005 | 23 | Yes |
Popular Name: 1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole 1-(4-fluorophenyl)-2-methyl-5-[4…
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CAS Number: 189500-90-1
| 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) | 3.12 | 8.64 | -12.26 | 0 | 3 | 0 | 39 | 329.396 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| melting_point | 152 - 154 | KeyOrganics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2-4-E | Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic | Eukaryotes | 60 | 0.44 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 60 | 0.44 | Binding ≤ 1μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 60 | 0.44 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
