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

ID: ALA4159952

Chembl Id: CHEMBL4159952

PubChem CID: 145956372

Max Phase: Preclinical

Molecular Formula: C31H29N3O7S

Molecular Weight: 587.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H29N3O7S/c1-20(35)33-26-9-11-27(12-10-26)42(37,38)34-18-24(13-21-5-7-22(17-32)8-6-21)30(36)25(19-34)14-23-15-28(39-2)31(41-4)29(16-23)40-3/h5-16H,18-19H2,1-4H3,(H,33,35)/b24-13+,25-14+

Standard InChI Key:  XFBUSINGPGSAFX-GUJRAXHGSA-N

Alternative Forms

1. Parent:

   

   ALA4159952

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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: 587.65

Molecular Weight (Monoisotopic): 587.1726

AlogP: 4.28

#Rotatable Bonds: 8

Polar Surface Area: 135.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa:

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.39

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