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ID: ALA3973214
Max Phase: Preclinical
Molecular Formula: C19H20O4S2
Molecular Weight: 376.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)s2)C1=O
Standard InChI: InChI=1S/C19H20O4S2/c1-5-19(3)18(20)16(15-11-6-12(2)24-15)17(23-19)13-7-9-14(10-8-13)25(4,21)22/h6-11H,5H2,1-4H3
Standard InChI Key: LCZJDBPFUDKXOT-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: 376.50 | Molecular Weight (Monoisotopic): 376.0803 | AlogP: 4.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 4.12 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -0.52 |
References
| 1. (2002) 4,5-diaryl-3(2H)-furanone derivatives as cyclooxygenase-2 inhibitors, |
Source
Source(1):