| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980214
Max Phase: Preclinical
Molecular Formula: C20H19FO4S
Molecular Weight: 374.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(F)cc1C1=C(c2ccc(S(C)(=O)=O)cc2)OC(C)(C)C1=O
Standard InChI: InChI=1S/C20H19FO4S/c1-12-5-8-14(21)11-16(12)17-18(25-20(2,3)19(17)22)13-6-9-15(10-7-13)26(4,23)24/h5-11H,1-4H3
Standard InChI Key: HGFHITLLCCLRII-UHFFFAOYSA-N
Associated Targets(non-human)
Cyclooxygenase-2 1939 Activities
Cyclooxygenase-1 661 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 374.43 | Molecular Weight (Monoisotopic): 374.0988 | AlogP: 3.78 | #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: 3.69 | CX LogD: 3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.44 |
References
| 1. (2002) 4,5-diaryl-3(2H)-furanone derivatives as cyclooxygenase-2 inhibitors, |
Source
Source(1):