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

ID: ALA4164441

Chembl Id: CHEMBL4164441

PubChem CID: 145958312

Max Phase: Preclinical

Molecular Formula: C30H29N3O9S

Molecular Weight: 607.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H29N3O9S/c1-19(34)31-24-8-10-26(11-9-24)43(38,39)32-17-22(12-20-6-5-7-25(14-20)33(36)37)29(35)23(18-32)13-21-15-27(40-2)30(42-4)28(16-21)41-3/h5-16H,17-18H2,1-4H3,(H,31,34)/b22-12+,23-13+

Standard InChI Key:  ZCCCHTMBNYWILI-FWSOMWAYSA-N

Alternative Forms

1. Parent:

   

   ALA4164441

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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: 607.64

Molecular Weight (Monoisotopic): 607.1625

AlogP: 4.32

#Rotatable Bonds: 9

Polar Surface Area: 154.38

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.48

CX Basic pKa:

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.03

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