| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA516680
Max Phase: Preclinical
Molecular Formula: C16H11F5N4O3S
Molecular Weight: 434.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1
Standard InChI: InChI=1S/C16H11F5N4O3S/c17-15(18)24-6-5-9(7-14(24)26)12-8-13(16(19,20)21)23-25(12)10-1-3-11(4-2-10)29(22,27)28/h1-8,15H,(H2,22,27,28)
Standard InChI Key: FIZIEQVDEPGNOZ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase-1 167 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 434.35 | Molecular Weight (Monoisotopic): 434.0472 | AlogP: 2.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.60 | CX Basic pKa: | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.58 |
References
| 1. Chowdhury MA, Abdellatif KR, Dong Y, Das D, Suresh MR, Knaus EE.. (2009) Synthesis of celecoxib analogues possessing a N-difluoromethyl-1,2-dihydropyrid-2-one 5-lipoxygenase pharmacophore: biological evaluation as dual inhibitors of cyclooxygenases and 5-lipoxygenase with anti-inflammatory activity., 52 (6): [PMID:19296694] [10.1021/jm8015188] |
Source
Source(1):