ID: ALA383470
Chembl Id: CHEMBL383470
PubChem CID: 20601457
Max Phase: Preclinical
Molecular Formula: C22H16F3N3O5S
Molecular Weight: 491.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
Standard InChI: InChI=1S/C22H16F3N3O5S/c1-32-21(29)16-10-13(5-7-15(16)18-4-3-9-33-18)17-11-19(22(23,24)25)27-28(17)20-8-6-14(12-26-20)34(2,30)31/h3-12H,1-2H3
Standard InChI Key: USFPEOFASQVBMC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 491.45 | Molecular Weight (Monoisotopic): 491.0763 | AlogP: 4.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.82 | CX LogD: 3.82 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.55 |
| 1. Cheng H, Lundy DeMello KM, Li J, Sakya SM, Ando K, Kawamura K, Kato T, Rafka RJ, Jaynes BH, Ziegler CB, Stevens R, Lund LA, Mann DW, Kilroy C, Haven ML, Nimz EL, Dutra JK, Li C, Minich ML, Kolosko NL, Petras C, Silvia AM, Seibel SB.. (2006) Synthesis and SAR of heteroaryl-phenyl-substituted pyrazole derivatives as highly selective and potent canine COX-2 inhibitors., 16 (8): [PMID:16464588] [10.1016/j.bmcl.2006.01.059] |
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