The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
8-(2,2,2-Trifluoro-acetyl)-naphthalene-2-carboxylic acid ID: ALA33408
Chembl Id: CHEMBL33408
PubChem CID: 44280640
Max Phase: Preclinical
Molecular Formula: C13H7F3O3
Molecular Weight: 268.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1ccc2cccc(C(=O)C(F)(F)F)c2c1
Standard InChI: InChI=1S/C13H7F3O3/c14-13(15,16)11(17)9-3-1-2-7-4-5-8(12(18)19)6-10(7)9/h1-6H,(H,18,19)
Standard InChI Key: ASJPCQMGGRJUPD-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 268.19Molecular Weight (Monoisotopic): 268.0347AlogP: 3.28#Rotatable Bonds: 2Polar Surface Area: 54.37Molecular Species: ACIDHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.98CX Basic pKa: ┄CX LogP: 3.31CX LogD: 0.14Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.85Np Likeness Score: -0.50
References 1. Garigipati RS, Seibel G, Mayer RJ, Bolognese B, McCord M, Marshall LA, Adams JL. (1997) Novel frameworks for trifluoromethyl ketone and phosphonate tsa inhibitors of type II PLA2, 7 (11): [10.1016/S0960-894X(97)00246-1 ]