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

ID: ALA4160285

Chembl Id: CHEMBL4160285

PubChem CID: 145958394

Max Phase: Preclinical

Molecular Formula: C30H29FN2O7S

Molecular Weight: 580.63

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)c1OC

Standard InChI:  InChI=1S/C30H29FN2O7S/c1-19(34)32-24-9-11-25(12-10-24)41(36,37)33-17-22(13-20-14-27(38-2)30(40-4)28(15-20)39-3)29(35)23(18-33)16-21-7-5-6-8-26(21)31/h5-16H,17-18H2,1-4H3,(H,32,34)/b22-13+,23-16+

Standard InChI Key:  RHJXODPCSFZJJC-WRXOINPPSA-N

Alternative Forms

1. Parent:

   

   ALA4160285

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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: 580.63

Molecular Weight (Monoisotopic): 580.1680

AlogP: 4.55

#Rotatable Bonds: 8

Polar Surface Area: 111.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.39

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