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

ID: ALA4176873

Chembl Id: CHEMBL4176873

PubChem CID: 145974100

Max Phase: Preclinical

Molecular Formula: C29H25FN2O6S

Molecular Weight: 548.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H25FN2O6S/c1-36-26-14-21(15-27(37-2)29(26)38-3)13-23-18-32(39(34,35)25-10-8-24(30)9-11-25)17-22(28(23)33)12-19-4-6-20(16-31)7-5-19/h4-15H,17-18H2,1-3H3/b22-12+,23-13+

Standard InChI Key:  SNLMFWZHSJALDW-FWSOMWAYSA-N

Alternative Forms

1. Parent:

   

   ALA4176873

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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: 548.59

Molecular Weight (Monoisotopic): 548.1417

AlogP: 4.46

#Rotatable Bonds: 7

Polar Surface Area: 105.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 39

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