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ID: ALA3972337
Max Phase: Preclinical
Molecular Formula: C18H14ClF2NO4S
Molecular Weight: 413.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(c2ccc(S(N)(=O)=O)c(Cl)c2)=C(c2cc(F)cc(F)c2)C1=O
Standard InChI: InChI=1S/C18H14ClF2NO4S/c1-18(2)17(23)15(10-5-11(20)8-12(21)6-10)16(26-18)9-3-4-14(13(19)7-9)27(22,24)25/h3-8H,1-2H3,(H2,22,24,25)
Standard InChI Key: IZMPQYNNFCONDJ-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: 413.83 | Molecular Weight (Monoisotopic): 413.0300 | AlogP: 3.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.01 | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.83 | Np Likeness Score: -0.44 |
References
| 1. (2002) 4,5-diaryl-3(2H)-furanone derivatives as cyclooxygenase-2 inhibitors, |
Source
Source(1):