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3-(4-(2-(4-Chlorophenoxy)acetyl)piperazin-1-yl)benzoic acid ID: ALA4436046
Chembl Id: CHEMBL4436046
PubChem CID: 155511552
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O4
Molecular Weight: 374.82
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1cccc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c1
Standard InChI: InChI=1S/C19H19ClN2O4/c20-15-4-6-17(7-5-15)26-13-18(23)22-10-8-21(9-11-22)16-3-1-2-14(12-16)19(24)25/h1-7,12H,8-11,13H2,(H,24,25)
Standard InChI Key: HMFOGXNVKKKQKC-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: 374.82Molecular Weight (Monoisotopic): 374.1033AlogP: 2.77#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: 2.93CX LogD: 0.34Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.87Np Likeness Score: -1.50
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 ]