BAY 11-7082   

GtoPdb Ligand ID: 5934

Synonyms: (E)-3-tosylacrylonitrile | BAY-117082 | BAY117082
Compound class: Synthetic organic
Comment: BAY 11-7082 has long been reported as a NF-κB inhibitor, which inhibits TNFα-induced IκBα phosphorylation (IC50 10μM) [4]. 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
2D Structure
Click here for structure editor
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 1.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES N#CC=CS(=O)(=O)c1ccc(cc1)C
Isomeric SMILES N#C/C=C/S(=O)(=O)c1ccc(cc1)C
InChI InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+
InChI Key DOEWDSDBFRHVAP-KRXBUXKQSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2E)-3-[(4-methylbenzene)sulfonyl]prop-2-enenitrile
Synonyms
(E)-3-tosylacrylonitrile | BAY-117082 | BAY117082
Database Links
CAS Registry No. 19542-67-7
ChEMBL Ligand CHEMBL403183
GtoPdb PubChem SID 178102557
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

Product suppliers

View disclaimer

Tocris
Bay 11-7821
Cat. No. 1744