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

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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