196309-76-9
Product Name:
BAY 11-7085
Formula:
C13H15NO2S
Synonyms:
(E)-3-(4-t-Butylphenylsulfonyl)-2-propenenitrile
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SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
| Molecular Weight | 249.33 g/mol |
|---|---|
| XLogP3 | 2.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Exact Mass | 249.08234989 g/mol |
| Monoisotopic Mass | 249.08234989 g/mol |
| Topological Polar Surface Area | 66.3 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 420 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
BAY11-7085 is a sulfone that is benzene substituted by [(E)-2-cyanoethenyl]sulfonyl and tert-butyl groups at position 1 and 4, respectively. It is an irreversible inhibitor of IkappaB-alpha phosphorylation in cells (IC50 = 10 muM) and prevents the activation of NF-kappaB. It has a role as an anti-inflammatory agent, a ferroptosis inducer, a NF-kappaB inhibitor, an apoptosis inducer, an autophagy inducer, an antibacterial agent, an EC 2.7.11.10 (IkappaB kinase) inhibitor and an antineoplastic agent. It is a nitrile, a sulfone and a member of benzenes.