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196309-76-9

196309-76-9 structural image
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.