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ID: ALA187177
Max Phase: Preclinical
Molecular Formula: C25H19FO5S
Molecular Weight: 450.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c(=O)o2)cc1
Standard InChI: InChI=1S/C25H19FO5S/c1-30-20-11-5-17(6-12-20)23-15-22(16-7-13-21(14-8-16)32(2,28)29)24(25(27)31-23)18-3-9-19(26)10-4-18/h3-15H,1-2H3
Standard InChI Key: PRKFAYYSPVLICT-UHFFFAOYSA-N
Associated Targets(non-human)
Prostaglandin G/H synthase (cyclooxygenase) 160 Activities
Cyclooxygenase-1 5266 Activities
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Cyclooxygenase-2 1953 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 450.49 | Molecular Weight (Monoisotopic): 450.0937 | AlogP: 5.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 73.58 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.05 | CX LogD: 4.05 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.50 |
References
| 1. Rao PN, Uddin MJ, Knaus EE.. (2004) Design, synthesis, and structure-activity relationship studies of 3,4,6-triphenylpyran-2-ones as selective cyclooxygenase-2 inhibitors., 47 (16): [PMID:15267236] [10.1021/jm049939b] |
Source
Source(1):