U0126 (CHEBI:90693)

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ChEBI Name	U0126

ChEBI ID	CHEBI:90693

Definition	An aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:64208

Supplier Information	ChemicalBook:CB9343649, ChemicalBook:CB3506048, eMolecules:518420

Download	Molfile XML SDF

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Wikipedia	License
Ethanol (also called ethyl alcohol, grain alcohol, drinking alcohol, or simply alcohol) is an organic compound with the chemical formula CH3CH2OH. It is an alcohol, with its formula also written as C2H5OH, C2H6O or EtOH, where Et stands for ethyl. Ethanol is a volatile, flammable, colorless liquid with a characteristic wine-like odor and pungent taste. As a psychoactive depressant, it is the active ingredient in alcoholic beverages, and the second most consumed drug globally behind caffeine. Ethanol is naturally produced by the fermentation process of sugars by yeasts or via petrochemical processes such as ethylene hydration. Historically it was used as a general anesthetic, and has modern medical applications as an antiseptic, disinfectant, solvent for some medications, and antidote for methanol poisoning and ethylene glycol poisoning. It is used as a chemical solvent and in the synthesis of organic compounds, and as a fuel source for lamps, stoves, and internal combustion engines. Ethanol also can be dehydrated to make ethylene, an important chemical feedstock. As of 2023, world production of ethanol fuel was 29,590,000,000 US gallons (112.0 gigalitres), coming mostly from the U.S. (51%) and Brazil (26%).
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Formula

C18H16N6S2

Net Charge

Average Mass

380.493

Monoisotopic Mass

380.08779

InChI

InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+

InChIKey

DVEXZJFMOKTQEZ-JYFOCSDGSA-N

SMILES

C=1(C=CC=CC1N)S/C(=C(/C(/C#N)=C(/SC=2C(=CC=CC2)N)\N)\C#N)/N

Roles Classification
Chemical Role(s):	antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor An EC 2.7.11.* (protein-serine/threonine kinase) inhibitor that interferes with the action of mitogen-activated protein kinase (EC 2.7.11.24). apoptosis inducer Any substance that induces the process of apoptosis (programmed cell death) in multi-celled organisms. osteogenesis regulator Any compound that induces or regulates osteogenesis.

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. vasoconstrictor agent Drug used to cause constriction of the blood vessels.

ChEBI Ontology
Outgoing	U0126 (CHEBI:90693) has role antineoplastic agent (CHEBI:35610) U0126 (CHEBI:90693) has role antioxidant (CHEBI:22586) U0126 (CHEBI:90693) has role apoptosis inducer (CHEBI:68495) U0126 (CHEBI:90693) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091) U0126 (CHEBI:90693) has role osteogenesis regulator (CHEBI:63054) U0126 (CHEBI:90693) has role vasoconstrictor agent (CHEBI:50514) U0126 (CHEBI:90693) is a aryl sulfide (CHEBI:35683) U0126 (CHEBI:90693) is a dinitrile (CHEBI:51308) U0126 (CHEBI:90693) is a enamine (CHEBI:47989) U0126 (CHEBI:90693) is a substituted aniline (CHEBI:48975)

Incoming	U0126.EtOH (CHEBI:90692) has part U0126 (CHEBI:90693)

IUPAC Name

(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylene}succinonitrile

Last Modified

08 December 2021