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

ID: ALA4162806

Chembl Id: CHEMBL4162806

PubChem CID: 145957024

Max Phase: Preclinical

Molecular Formula: C30H30FNO8S

Molecular Weight: 583.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H30FNO8S/c1-36-24-12-19(13-25(16-24)37-2)10-21-17-32(41(34,35)26-8-6-23(31)7-9-26)18-22(29(21)33)11-20-14-27(38-3)30(40-5)28(15-20)39-4/h6-16H,17-18H2,1-5H3/b21-10+,22-11+

Standard InChI Key:  HGJIAGYDKZCEKV-OIEABDAFSA-N

Alternative Forms

1. Parent:

   

   ALA4162806

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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: 583.63

Molecular Weight (Monoisotopic): 583.1676

AlogP: 4.61

#Rotatable Bonds: 9

Polar Surface Area: 100.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.34

Np Likeness Score: -0.66

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