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ID: ALA571658
Max Phase: Preclinical
Molecular Formula: C13H9F2NO4
Molecular Weight: 281.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccn(C(F)F)c(=O)c2)cc1O
Standard InChI: InChI=1S/C13H9F2NO4/c14-13(15)16-4-3-8(6-11(16)18)7-1-2-9(12(19)20)10(17)5-7/h1-6,13,17H,(H,19,20)
Standard InChI Key: DBUKLJHVMCKPSH-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: 281.21 | Molecular Weight (Monoisotopic): 281.0500 | AlogP: 2.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.53 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.77 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: -0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.90 | Np Likeness Score: -0.39 |
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):