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ID: ALA76084
Max Phase: Preclinical
Molecular Formula: C15H14ClNO2
Molecular Weight: 275.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(Cl)c1Nc1ccccc1CC(=O)O
Standard InChI: InChI=1S/C15H14ClNO2/c1-10-5-4-7-12(16)15(10)17-13-8-3-2-6-11(13)9-14(18)19/h2-8,17H,9H2,1H3,(H,18,19)
Standard InChI Key: PQOGEFXKUUCLAX-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-2 13999 Activities
Associated Targets(non-human)
Cyclooxygenase 304 Activities
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Rattus norvegicus 775804 Activities
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Cyclooxygenase-1 5266 Activities
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Cyclooxygenase-2 1939 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: 275.74 | Molecular Weight (Monoisotopic): 275.0713 | AlogP: 4.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.37 | CX Basic pKa: | CX LogP: 4.17 | CX LogD: 1.26 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -1.10 |
References
| 1. Moser P, Sallmann A, Wiesenberg I.. (1990) Synthesis and quantitative structure-activity relationships of diclofenac analogues., 33 (9): [PMID:2118185] [10.1021/jm00171a008] |
| 2. Blobaum AL, Marnett LJ.. (2007) Molecular determinants for the selective inhibition of cyclooxygenase-2 by lumiracoxib., 282 (22): [PMID:17434872] [10.1074/jbc.m609883200] |
Source
Source(1):