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

ID: ALA4168203

Chembl Id: CHEMBL4168203

PubChem CID: 145954113

Max Phase: Preclinical

Molecular Formula: C28H22FN3O4S

Molecular Weight: 515.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(C#N)cc3)C(=O)/C(=C/c3ccccc3F)C2)cc1

Standard InChI:  InChI=1S/C28H22FN3O4S/c1-19(33)31-25-10-12-26(13-11-25)37(35,36)32-17-23(14-20-6-8-21(16-30)9-7-20)28(34)24(18-32)15-22-4-2-3-5-27(22)29/h2-15H,17-18H2,1H3,(H,31,33)/b23-14+,24-15+

Standard InChI Key:  YUGIYPICVCKYLT-OZEVPFDHSA-N

Alternative Forms

1. Parent:

   

   ALA4168203

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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: 515.57

Molecular Weight (Monoisotopic): 515.1315

AlogP: 4.40

#Rotatable Bonds: 5

Polar Surface Area: 107.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.48

CX Basic pKa:

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.51

Np Likeness Score: -1.52

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