BAY 11-7082

Ligand id: 5934

Name: BAY 11-7082

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 2
Topological polar surface area 66.31
Molecular weight 207.04
XLogP 2.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2E)-3-[(4-methylbenzene)sulfonyl]prop-2-enenitrile
Synonyms
(E)-3-tosylacrylonitrile | BAY-117082
Database Links
CAS Registry No. 19542-67-7
ChEMBL Ligand CHEMBL403183
PubChem CID 5353431
Search Google for chemical match using the InChIKey DOEWDSDBFRHVAP-KRXBUXKQSA-N
Search Google for chemicals with the same backbone DOEWDSDBFRHVAP
Search UniChem for chemical match using the InChIKey DOEWDSDBFRHVAP-KRXBUXKQSA-N
Search UniChem for chemicals with the same backbone DOEWDSDBFRHVAP
Comments
BAY 11-7082 has long been reported as a NF-κB inhibitor, which inhibits TNFα-induced IκBα phosphorylation (IC50 10μM) [3]. However, an alternative report suggests that BAY 11-7082 reduces the activation of IκB kinases by targeting components of the ubiquitin system, and that this is responsible for its anti-inflammatory effects and induction of B-cell lymphoma and leukaemic T-cell death