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

ID: ALA4167872

Chembl Id: CHEMBL4167872

PubChem CID: 145955021

Max Phase: Preclinical

Molecular Formula: C32H34N2O9S

Molecular Weight: 622.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1

Standard InChI:  InChI=1S/C32H34N2O9S/c1-20(35)33-25-7-9-28(10-8-25)44(37,38)34-18-23(11-21-13-26(39-2)17-27(14-21)40-3)31(36)24(19-34)12-22-15-29(41-4)32(43-6)30(16-22)42-5/h7-17H,18-19H2,1-6H3,(H,33,35)/b23-11+,24-12+

Standard InChI Key:  QFBMKUFMAQHBSZ-ASIDMNOUSA-N

Alternative Forms

1. Parent:

   

   ALA4167872

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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: 622.70

Molecular Weight (Monoisotopic): 622.1985

AlogP: 4.43

#Rotatable Bonds: 10

Polar Surface Area: 129.70

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.48

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.33

Np Likeness Score: -0.68

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