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1-[4-(5-Fluoro-pyridin-2-yl)-piperazin-1-yl]-3-phenyl-propan-1-one ID: ALA5277883
Chembl Id: CHEMBL5277883
Max Phase: Preclinical
Molecular Formula: C18H20FN3O
Molecular Weight: 313.38
Associated Items:
Names and Identifiers Canonical SMILES: O=C(CCc1ccccc1)N1CCN(c2ccc(F)cn2)CC1
Standard InChI: InChI=1S/C18H20FN3O/c19-16-7-8-17(20-14-16)21-10-12-22(13-11-21)18(23)9-6-15-4-2-1-3-5-15/h1-5,7-8,14H,6,9-13H2
Standard InChI Key: MXGPWPFKYNNMKZ-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: 313.38Molecular Weight (Monoisotopic): 313.1590AlogP: 2.50#Rotatable Bonds: 4Polar Surface Area: 36.44Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.60CX LogP: 2.95CX LogD: 2.95Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.87Np Likeness Score: -1.84
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 ]