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

ID: ALA4161740

Chembl Id: CHEMBL4161740

PubChem CID: 145957475

Max Phase: Preclinical

Molecular Formula: C27H23F2NO5S

Molecular Weight: 511.55

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)c1

Standard InChI:  InChI=1S/C27H23F2NO5S/c1-34-23-12-18(13-24(15-23)35-2)11-20-16-30(36(32,33)25-9-7-22(28)8-10-25)17-21(27(20)31)14-19-5-3-4-6-26(19)29/h3-15H,16-17H2,1-2H3/b20-11+,21-14+

Standard InChI Key:  DUTKLVMANQNJCU-FENOTYGDSA-N

Alternative Forms

1. Parent:

   

   ALA4161740

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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: 511.55

Molecular Weight (Monoisotopic): 511.1265

AlogP: 4.72

#Rotatable Bonds: 6

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.09

CX LogD: 5.09

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.10

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