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ID: ALA3984726
Max Phase: Preclinical
Molecular Formula: C18H15Cl2NO4S
Molecular Weight: 412.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2ccc(Cl)c(Cl)c2)C1=O
Standard InChI: InChI=1S/C18H15Cl2NO4S/c1-18(2)17(22)15(11-5-8-13(19)14(20)9-11)16(25-18)10-3-6-12(7-4-10)26(21,23)24/h3-9H,1-2H3,(H2,21,23,24)
Standard InChI Key: HWESXODAHPQBPN-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: 412.29 | Molecular Weight (Monoisotopic): 411.0099 | AlogP: 3.89 | #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: 10.09 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -0.32 |
References
| 1. (2002) 4,5-diaryl-3(2H)-furanone derivatives as cyclooxygenase-2 inhibitors, |
Source
Source(1):