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1-[4-(6-hydroxypyridazin-3-yl)piperazin-1-yl]-2-phenyl-ethanone ID: ALA5284509
Chembl Id: CHEMBL5284509
Max Phase: Preclinical
Molecular Formula: C16H18N4O2
Molecular Weight: 298.35
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Cc1ccccc1)N1CCN(c2ccc(O)nn2)CC1
Standard InChI: InChI=1S/C16H18N4O2/c21-15-7-6-14(17-18-15)19-8-10-20(11-9-19)16(22)12-13-4-2-1-3-5-13/h1-7H,8-12H2,(H,18,21)
Standard InChI Key: WUUBQWRYEVHNBF-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: 298.35Molecular Weight (Monoisotopic): 298.1430AlogP: 1.07#Rotatable Bonds: 3Polar Surface Area: 69.56Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.12CX Basic pKa: 3.18CX LogP: 1.68CX LogD: 1.67Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.92Np Likeness Score: -1.88
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 ]