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(3E,5E)-1-((4-acetamidophenyl)sulfonyl)-3-(2-fluorobenzylidene)-5-(3-nitrobenzylidene)piperidin-4-one ID: ALA4173511
Chembl Id: CHEMBL4173511
PubChem CID: 145949940
Max Phase: Preclinical
Molecular Formula: C27H22FN3O6S
Molecular Weight: 535.55
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)/C(=C/c3ccccc3F)C2)cc1
Standard InChI: InChI=1S/C27H22FN3O6S/c1-18(32)29-23-9-11-25(12-10-23)38(36,37)30-16-21(13-19-5-4-7-24(14-19)31(34)35)27(33)22(17-30)15-20-6-2-3-8-26(20)28/h2-15H,16-17H2,1H3,(H,29,32)/b21-13+,22-15+
Standard InChI Key: JYXFFNVYENKSRB-NTZRDTQNSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 535.55Molecular Weight (Monoisotopic): 535.1213AlogP: 4.43#Rotatable Bonds: 6Polar Surface Area: 126.69Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.48CX Basic pKa: CX LogP: 4.44CX LogD: 4.44Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.28Np Likeness Score: -1.59
References 1. Li N, Xin WY, Yao BR, Cong W, Wang CH, Hou GG.. (2018) N-phenylsulfonyl-3,5-bis(arylidene)-4-piperidone derivatives as activation NF-κB inhibitors in hepatic carcinoma cell lines., 155 [PMID:29909338 ] [10.1016/j.ejmech.2018.06.027 ]