ID: ALA205351
Chembl Id: CHEMBL205351
PubChem CID: 18768839
Max Phase: Preclinical
Molecular Formula: C21H13F3N4O3S
Molecular Weight: 458.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(C#N)c2)nc1
Standard InChI: InChI=1S/C21H13F3N4O3S/c1-32(29,30)15-5-7-20(26-12-15)28-17(10-19(27-28)21(22,23)24)13-4-6-16(14(9-13)11-25)18-3-2-8-31-18/h2-10,12H,1H3
Standard InChI Key: VZBWIMOYHBMUPN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 458.42 | Molecular Weight (Monoisotopic): 458.0660 | AlogP: 4.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.45 | Np Likeness Score: -1.87 |
| 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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