 Home > Encyclopedia > BAY 11-7085

BAY 11-7085

BAY 11-7085 structure

CAS No:
196309-76-9
Formula:
C13H15NO2S
Chemical Name:
BAY 11-7085
Synonyms:
2-Propenenitrile,3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-,(2E)-;2-Propenenitrile,3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-,(E)-;(2E)-3-[[4-(1,1-Dimethylethyl)phenyl]sulfonyl]-2-propenenitrile;BAY 117083;BAY 11-7085;BAY 11-70585
Categories:
Biochemical Engineering > Inhibitors

Description

BAY 11-7085 is an inhibitor of NF-κB activation and phosphorylation of IκBα; it stabilizes IκBα with an IC50 of 10 μM.

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.

BAY 11-7085 Basic Attributes

Molecular Weight：

249.33

Exact Mass：

249.33

HScode：

29309090

Characteristics

PSA：

66.3

XLogP3：

2.7

Appearance：

white solid

Density：

1.144

Melting Point：

80-82℃

Boiling Point：

407.1°C at 760 mmHg

Flash Point：

200℃

Refractive Index：

1.535

Water Solubility：

DMSO: >25 mg/mL, soluble

Storage Conditions：

Store at +4°C

Vapor Pressure：

7.73E-07mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

RTECS Number：

UD1312500

Precautionary statement(s)：

P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

3-((4-(1,1-dimethylethyl)phenyl)sulfonyl)-2-propenenitrile

BAY 11-7085 Use and Manufacturing

In the classical pathway of NF-κB activation, phosphorylation of the inhibitor of NF-κB (IκBα) releases the inhibitor from NF-κB, allowing IκBα degradation and NF-κB activation and nuclear import. BAY-11-7085 is an irreversible inhibitor of IκBα phosphorylation, preventing activation of NF-κB by cytokines and lipopolysaccharide (IC50 = 10 μM). It blocks gene expression that is regulated through the classical pathway of NF-κB activation and in this way blocks apoptosis, cell adhesion, and inflammation. BAY-11-7085 is also used to study IκBα actions that are independent of NF-κB signaling.

Computed Properties

Molecular Weight:249.33
XLogP3:2.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:249.08234989
Monoisotopic Mass:249.08234989
Topological Polar Surface Area:66.3
Heavy Atom Count:17
Complexity:420
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes