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3-(4-(2-(3-(Trifluoromethyl)phenoxy)acetyl)piperazin-1-yl)benzoic acid ID: ALA4443163
Chembl Id: CHEMBL4443163
PubChem CID: 155516337
Max Phase: Preclinical
Molecular Formula: C20H19F3N2O4
Molecular Weight: 408.38
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cccc(N2CCN(C(=O)COc3cccc(C(F)(F)F)c3)CC2)c1
Standard InChI: InChI=1S/C20H19F3N2O4/c21-20(22,23)15-4-2-6-17(12-15)29-13-18(26)25-9-7-24(8-10-25)16-5-1-3-14(11-16)19(27)28/h1-6,11-12H,7-10,13H2,(H,27,28)
Standard InChI Key: UALUFYJCXQPSRF-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 408.38Molecular Weight (Monoisotopic): 408.1297AlogP: 3.13#Rotatable Bonds: 5Polar Surface Area: 70.08Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.76CX Basic pKa: 2.40CX LogP: 3.21CX LogD: 0.61Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.82Np Likeness Score: -1.56
References 1. Ragle LE, Palanisamy DJ, Joe MJ, Stein RS, Norman DD, Tigyi G, Baker DL, Parrill AL.. (2016) Discovery and synthetic optimization of a novel scaffold for hydrophobic tunnel-targeted autotaxin inhibition., 24 (19): [PMID:27544588 ] [10.1016/j.bmc.2016.08.004 ]