ID: ALA77823
Chembl Id: CHEMBL77823
Cas Number: 488862-17-5
PubChem CID: 13752584
Max Phase: Preclinical
Molecular Formula: C14H12ClNO2
Molecular Weight: 261.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccccc1Nc1ccccc1Cl
Standard InChI: InChI=1S/C14H12ClNO2/c15-11-6-2-4-8-13(11)16-12-7-3-1-5-10(12)9-14(17)18/h1-8,16H,9H2,(H,17,18)
Standard InChI Key: RXRLPBIKRNGLJD-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 261.71 | Molecular Weight (Monoisotopic): 261.0557 | AlogP: 3.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.26 | CX Basic pKa: ┄ | CX LogP: 3.65 | CX LogD: 0.66 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.88 | Np Likeness Score: -0.95 |
| 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] |
| 3. Sablone MR, Cesta MC, Moriconi A, Aramini A, Bizzarri C, Di Giacinto C, Di Bitondo R, Gloaguen I, Aschi M, Crucianelli M, Bertini R, Allegretti M.. (2009) Structure-Activity Relationship of novel phenylacetic CXCR1 inhibitors., 19 (15): [PMID:19560921] [10.1016/j.bmcl.2009.06.027] |
| 4. Arvind K, Solomon KA, Rajan SS. (2013) QSAR studies on diclofenac analogues as potent cyclooxygenase inhibitors using CoMFA and CoMSIA, [10.1007/s00044-013-0771-5] |
| 5. Windsor MA, Valk PL, Xu S, Banerjee S, Marnett LJ.. (2013) Exploring the molecular determinants of substrate-selective inhibition of cyclooxygenase-2 by lumiracoxib., 23 (21): [PMID:24060487] [10.1016/j.bmcl.2013.08.097] |
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