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

ID: ALA4166261

Chembl Id: CHEMBL4166261

PubChem CID: 145954510

Max Phase: Preclinical

Molecular Formula: C28H25FN2O8S

Molecular Weight: 568.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H25FN2O8S/c1-37-25-14-19(15-26(38-2)28(25)39-3)12-21-17-30(40(35,36)24-9-7-22(29)8-10-24)16-20(27(21)32)11-18-5-4-6-23(13-18)31(33)34/h4-15H,16-17H2,1-3H3/b20-11+,21-12+

Standard InChI Key:  DRFJQZDMOPJBJG-HGEIODPWSA-N

Alternative Forms

1. Parent:

   

   ALA4166261

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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: 568.58

Molecular Weight (Monoisotopic): 568.1316

AlogP: 4.50

#Rotatable Bonds: 8

Polar Surface Area: 125.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.04

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