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

ID: ALA4169672

Chembl Id: CHEMBL4169672

PubChem CID: 145954430

Max Phase: Preclinical

Molecular Formula: C28H25F2NO6S

Molecular Weight: 541.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3ccccc3F)C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H25F2NO6S/c1-35-25-13-18(14-26(36-2)28(25)37-3)12-20-16-31(38(33,34)23-10-8-22(29)9-11-23)17-21(27(20)32)15-19-6-4-5-7-24(19)30/h4-15H,16-17H2,1-3H3/b20-12+,21-15+

Standard InChI Key:  SKYQJVWSDPPMBD-DVRXAFCDSA-N

Alternative Forms

1. Parent:

   

   ALA4169672

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 541.57

Molecular Weight (Monoisotopic): 541.1371

AlogP: 4.73

#Rotatable Bonds: 7

Polar Surface Area: 82.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -0.95

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

Source(1):

• Scientific Literature