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1-[4-(5-Hydroxy-pyridin-2-yl)-piperazin-1-yl]-3-phenylpropan-1-one ID: ALA5281297
Chembl Id: CHEMBL5281297
Max Phase: Preclinical
Molecular Formula: C18H21N3O2
Molecular Weight: 311.38
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CCc1ccccc1)N1CCN(c2ccc(O)cn2)CC1
Standard InChI: InChI=1S/C18H21N3O2/c22-16-7-8-17(19-14-16)20-10-12-21(13-11-20)18(23)9-6-15-4-2-1-3-5-15/h1-5,7-8,14,22H,6,9-13H2
Standard InChI Key: QWIRXDIPYJQDHJ-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: 311.38Molecular Weight (Monoisotopic): 311.1634AlogP: 2.07#Rotatable Bonds: 4Polar Surface Area: 56.67Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.07CX Basic pKa: 6.20CX LogP: 2.51CX LogD: 2.48Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.94Np Likeness Score: -1.26
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 ]
