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1-[4-(4-Hydroxy-phenyl)-piperazin-1-yl]-2-(4-trifluoromethyl-phenyl)-ethanone ID: ALA5283020
Chembl Id: CHEMBL5283020
Max Phase: Preclinical
Molecular Formula: C19H19F3N2O2
Molecular Weight: 364.37
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(O)cc2)CC1
Standard InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)15-3-1-14(2-4-15)13-18(26)24-11-9-23(10-12-24)16-5-7-17(25)8-6-16/h1-8,25H,9-13H2
Standard InChI Key: NESIORPNFVEQNP-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 364.37Molecular Weight (Monoisotopic): 364.1399AlogP: 3.30#Rotatable Bonds: 3Polar Surface Area: 43.78Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.30CX Basic pKa: 4.35CX LogP: 3.56CX LogD: 3.56Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.91Np Likeness Score: -1.18
References 1. Sheth G, Shah SR, Sengupta P, Jarag T, Chimanwala S, Sairam KVVM, Jain V, Talwar R, Dhanave A, Raviya M, Menon S, Trivedi S, Chitturi TR.. (2023) In the Quest for Potent and Selective Malic Enzyme 3 Inhibitors for the Treatment of Pancreatic Ductal Adenocarcinoma., 14 (1.0): [PMID:36655126 ] [10.1021/acsmedchemlett.2c00369 ]