(3E,5E)-5-(4-cyanobenzylidene)-3-(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)piperidin-4-one

ID: ALA4165172

Chembl Id: CHEMBL4165172

PubChem CID: 145961855

Max Phase: Preclinical

Molecular Formula: C26H18F2N2O3S

Molecular Weight: 476.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3ccccc3F)C2=O)cc1

Standard InChI:  InChI=1S/C26H18F2N2O3S/c27-23-9-11-24(12-10-23)34(32,33)30-16-21(13-18-5-7-19(15-29)8-6-18)26(31)22(17-30)14-20-3-1-2-4-25(20)28/h1-14H,16-17H2/b21-13+,22-14+

Standard InChI Key:  HQZAHAYWFMZYGT-JFMUQQRKSA-N

Alternative Forms

  1. Parent:

    ALA4165172

    ---

Associated Targets(Human)

HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
QGY-7703 (248 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SMMC-7721 (5516 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L02 (4864 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 476.50Molecular Weight (Monoisotopic): 476.1006AlogP: 4.58#Rotatable Bonds: 4
Polar Surface Area: 78.24Molecular Species: HBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 5.26CX LogD: 5.26
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.52Np Likeness Score: -1.46

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]

Source