BAY11-7085

CHEBI:176500 ·resolve ·ANTIBACTERIAL ·EXACT SEEDED

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 IκB-α phosphorylation in cells (IC50 = 10 μM) and prevents the activation of NF-κB. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:18379 CHEBI:18379
CHEBI:22712 CHEBI:22712
CHEBI:35850 CHEBI:35850

Chemical structure

Computed structure properties
Molecular formula	C13H15NO2S
Charge	0
Average mass	249.335 Da
Monoisotopic mass	249.08235 Da
Source	ChEBI
InChIKey	VHKZGNPOHPFPER-ONNFQVAWSA-N

SMILES

CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1

InChI

InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+

Also called

(2E)-3-[(4-tert-butylphenyl)sulfonyl]prop-2-enenitrile (EXACT_SYNONYM)— chebi
(2E)-3-(4-tert-butylbenzene-1-sulfonyl)prop-2-enenitrile (EXACT_SYNONYM)— chebi
(2E)-3-[[4-(1,1-dimethylethyl)phenyl]sulfonyl]-2-propenenitrile (EXACT_SYNONYM)— chebi
(E)-3-(4-t-butylphenylsulfonyl)-2-propenenitrile (EXACT_SYNONYM)— chebi
(E)-3-(4-tert-butylphenylsulfonyl)-2-propenenitrile (EXACT_SYNONYM)— chebi
BAY-117085 (EXACT_SYNONYM)— chebi
Bay 11-7083 (EXACT_SYNONYM)— chebi
Bay 11-7085 (EXACT_SYNONYM)— chebi
Bay-11-7085 (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:196309-76-9
chemspider:4510087
lincs.smallmolecule:LSM-43815

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:33282 CHEBI:33282

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:176500`	BAY11-7085	`antibioticmech:chebi-32a99a52a0`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.