ID: ALA260968
Chembl Id: CHEMBL260968
Cas Number: 90233-40-2
PubChem CID: 13309832
Max Phase: Preclinical
Molecular Formula: C14H11F2NO2
Molecular Weight: 263.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccccc1Nc1c(F)cccc1F
Standard InChI: InChI=1S/C14H11F2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)
Standard InChI Key: KHNKXTYWNSVJPN-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: 263.24 | Molecular Weight (Monoisotopic): 263.0758 | AlogP: 3.34 | #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: 4.00 | CX Basic pKa: ┄ | CX LogP: 3.34 | CX LogD: 0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.89 | Np Likeness Score: -1.01 |
| 1. Blobaum AL, Marnett LJ.. (2007) Molecular determinants for the selective inhibition of cyclooxygenase-2 by lumiracoxib., 282 (22): [PMID:17434872] [10.1074/jbc.m609883200] |
| 2. 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] |
| 3. 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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