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

ID: ALA4175079

Chembl Id: CHEMBL4175079

PubChem CID: 145952576

Max Phase: Preclinical

Molecular Formula: C29H27FN2O6S

Molecular Weight: 550.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C/C(=C\c3ccccc3F)C2=O)cc(OC)c1

Standard InChI:  InChI=1S/C29H27FN2O6S/c1-19(33)31-24-8-10-27(11-9-24)39(35,36)32-17-22(12-20-13-25(37-2)16-26(14-20)38-3)29(34)23(18-32)15-21-6-4-5-7-28(21)30/h4-16H,17-18H2,1-3H3,(H,31,33)/b22-12+,23-15+

Standard InChI Key:  XVFWOHRWAMSCPU-BXBSGWAFSA-N

Alternative Forms

1. Parent:

   

   ALA4175079

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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: 550.61

Molecular Weight (Monoisotopic): 550.1574

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 102.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.43

Np Likeness Score: -1.18

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