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ID: ALA3986333
Max Phase: Preclinical
Molecular Formula: C21H18F2O4S
Molecular Weight: 404.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)C3(CCCC3)O2)cc1
Standard InChI: InChI=1S/C21H18F2O4S/c1-28(25,26)17-6-4-13(5-7-17)19-18(14-10-15(22)12-16(23)11-14)20(24)21(27-19)8-2-3-9-21/h4-7,10-12H,2-3,8-9H2,1H3
Standard InChI Key: RSGRKGMCRNCVJN-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: 404.43 | Molecular Weight (Monoisotopic): 404.0894 | AlogP: 4.15 | #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: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.77 | Np Likeness Score: -0.38 |
References
| 1. (2002) 4,5-diaryl-3(2H)-furanone derivatives as cyclooxygenase-2 inhibitors, |
Source
Source(1):