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

ID: ALA4173077

Chembl Id: CHEMBL4173077

PubChem CID: 145949915

Max Phase: Preclinical

Molecular Formula: C25H18F2N2O5S

Molecular Weight: 496.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1ccccc1F

Standard InChI:  InChI=1S/C25H18F2N2O5S/c26-21-8-10-23(11-9-21)35(33,34)28-15-19(12-17-4-3-6-22(13-17)29(31)32)25(30)20(16-28)14-18-5-1-2-7-24(18)27/h1-14H,15-16H2/b19-12+,20-14+

Standard InChI Key:  NEYQQGMMCFDEHZ-LCAIAVFMSA-N

Alternative Forms

1. Parent:

   

   ALA4173077

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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: 496.49

Molecular Weight (Monoisotopic): 496.0904

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 97.59

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.54

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