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N-[4-(4-Phenylacetyl-piperazin-1-yl)-phenyl]-methanesulfonamide ID: ALA5272515
Chembl Id: CHEMBL5272515
Max Phase: Preclinical
Molecular Formula: C19H23N3O3S
Molecular Weight: 373.48
Associated Items:
Names and Identifiers Canonical SMILES: CS(=O)(=O)Nc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C19H23N3O3S/c1-26(24,25)20-17-7-9-18(10-8-17)21-11-13-22(14-12-21)19(23)15-16-5-3-2-4-6-16/h2-10,20H,11-15H2,1H3
Standard InChI Key: YYLNHAMFQAKGJA-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: 373.48Molecular Weight (Monoisotopic): 373.1460AlogP: 1.95#Rotatable Bonds: 5Polar Surface Area: 69.72Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.78CX Basic pKa: 3.87CX LogP: 1.36CX LogD: 1.36Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.87Np Likeness Score: -1.64
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 ]