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1-[4-(5-Hydroxy-pyridin-2-yl)-piperazin-1-yl]-3-[4-(2-methoxy-ethoxy)-phenyl]-propan-1-one ID: ALA5281258
Chembl Id: CHEMBL5281258
Max Phase: Preclinical
Molecular Formula: C21H27N3O4
Molecular Weight: 385.46
Associated Items:
Names and Identifiers Canonical SMILES: COCCOc1ccc(CCC(=O)N2CCN(c3ccc(O)cn3)CC2)cc1
Standard InChI: InChI=1S/C21H27N3O4/c1-27-14-15-28-19-6-2-17(3-7-19)4-9-21(26)24-12-10-23(11-13-24)20-8-5-18(25)16-22-20/h2-3,5-8,16,25H,4,9-15H2,1H3
Standard InChI Key: JWUVROKCRSMKBC-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: 385.46Molecular Weight (Monoisotopic): 385.2002AlogP: 2.09#Rotatable Bonds: 8Polar Surface Area: 75.13Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.07CX Basic pKa: 6.20CX LogP: 2.30CX LogD: 2.28Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.70Np Likeness Score: -1.32
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 ]