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N-(benzenesulfonyl)-4-phenyl-1-prop-2-enoyl-piperidine-4-carboxamide ID: ALA5198555
Chembl Id: CHEMBL5198555
PubChem CID: 168290006
Max Phase: Preclinical
Molecular Formula: C21H22N2O4S
Molecular Weight: 398.48
Associated Items:
Names and Identifiers Canonical SMILES: C=CC(=O)N1CCC(C(=O)NS(=O)(=O)c2ccccc2)(c2ccccc2)CC1
Standard InChI: InChI=1S/C21H22N2O4S/c1-2-19(24)23-15-13-21(14-16-23,17-9-5-3-6-10-17)20(25)22-28(26,27)18-11-7-4-8-12-18/h2-12H,1,13-16H2,(H,22,25)
Standard InChI Key: AGASBUGRMSJZTB-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: 398.48Molecular Weight (Monoisotopic): 398.1300AlogP: 2.24#Rotatable Bonds: 5Polar Surface Area: 83.55Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 4.11CX Basic pKa: ┄CX LogP: 2.73CX LogD: 1.79Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.78Np Likeness Score: -0.75
References 1. Kalmode HP, Podsiadly I, Kabra A, Boulton A, Reddy P, Gao Y, Li C, Bushweller JH.. (2022) Small-Molecule Inhibitors of the MLL1 CXXC Domain, an Epigenetic Reader of DNA Methylation., 13 (8.0): [PMID:35978680 ] [10.1021/acsmedchemlett.2c00198 ]
