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1-[4-(4-Hydroxy-phenyl)-piperazin-1-yl]-3-methyl-3-phenyl-butan-1-one ID: ALA5277536
Chembl Id: CHEMBL5277536
Max Phase: Preclinical
Molecular Formula: C21H26N2O2
Molecular Weight: 338.45
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(CC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccccc1
Standard InChI: InChI=1S/C21H26N2O2/c1-21(2,17-6-4-3-5-7-17)16-20(25)23-14-12-22(13-15-23)18-8-10-19(24)11-9-18/h3-11,24H,12-16H2,1-2H3
Standard InChI Key: UMSFQBOKDFFFTQ-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: 338.45Molecular Weight (Monoisotopic): 338.1994AlogP: 3.41#Rotatable Bonds: 4Polar 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: 3.72CX LogD: 3.72Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.93Np Likeness Score: -1.03
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 ]