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ID: ALA579022
Max Phase: Preclinical
Molecular Formula: C15H12F2N2O6S
Molecular Weight: 386.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NS(=O)(=O)c1cc(-c2ccn(C(F)F)c(=O)c2)ccc1C(=O)O
Standard InChI: InChI=1S/C15H12F2N2O6S/c1-8(20)18-26(24,25)12-6-9(2-3-11(12)14(22)23)10-4-5-19(15(16)17)13(21)7-10/h2-7,15H,1H3,(H,18,20)(H,22,23)
Standard InChI Key: DIRIVBQYONNWEG-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 167 Activities
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5-lipoxygenase 33 Activities
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Rattus norvegicus 775804 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: 386.33 | Molecular Weight (Monoisotopic): 386.0384 | AlogP: 1.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.54 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.12 | CX Basic pKa: | CX LogP: 0.94 | CX LogD: -3.53 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -0.99 |
References
| 1. Chowdhury MA, Abdellatif KR, Dong Y, Das D, Yu G, Velázquez CA, Suresh MR, Knaus EE.. (2009) Synthesis and biological evaluation of salicylic acid and N-acetyl-2-carboxybenzenesulfonamide regioisomers possessing a N-difluoromethyl-1,2-dihydropyrid-2-one pharmacophore: dual inhibitors of cyclooxygenases and 5-lipoxygenase with anti-inflammatory activity., 19 (24): [PMID:19884005] [10.1016/j.bmcl.2009.10.083] |
Source
Source(1):