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ID: ALA3973185
Max Phase: Preclinical
Molecular Formula: C20H16F4O4S
Molecular Weight: 428.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc(C(F)(F)F)cc2)C1=O
Standard InChI: InChI=1S/C20H16F4O4S/c1-19(2)18(25)16(11-4-7-13(8-5-11)20(22,23)24)17(28-19)12-6-9-15(14(21)10-12)29(3,26)27/h4-10H,1-3H3
Standard InChI Key: FUOYQZSWJUMMPY-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1939 Activities
Cyclooxygenase-1 661 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: 428.40 | Molecular Weight (Monoisotopic): 428.0705 | AlogP: 4.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -0.47 |
References
| 1. (2002) 4,5-diaryl-3(2H)-furanone derivatives as cyclooxygenase-2 inhibitors, |
Source
Source(1):