U0126.EtOH (CHEBI:90692)

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ChEBI Name	U0126.EtOH

ChEBI ID	CHEBI:90692

Definition	An addition compound obtained by combining equimolar amounts of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile (U0126) and ethanol. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties.

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

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Formula

C20H22N6OS2

Net Charge

Average Mass

426.561

Monoisotopic Mass

426.12965

InChI

InChI=1S/C18H16N6S2.C2H6O/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;1-2-3/h1-8H,21-24H2;3H,2H2,1H3/b17-11+,18-12+;

InChIKey

CFQULUVMLGZVAF-OYJDLGDISA-N

SMILES

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

Roles Classification
Chemical Role(s):	antioxidant A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides.

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.EtOH (CHEBI:90692) has part U0126 (CHEBI:90693) U0126.EtOH (CHEBI:90692) has role antineoplastic agent (CHEBI:35610) U0126.EtOH (CHEBI:90692) has role antioxidant (CHEBI:22586) U0126.EtOH (CHEBI:90692) has role apoptosis inducer (CHEBI:68495) U0126.EtOH (CHEBI:90692) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091) U0126.EtOH (CHEBI:90692) has role osteogenesis regulator (CHEBI:63054) U0126.EtOH (CHEBI:90692) has role vasoconstrictor agent (CHEBI:50514) U0126.EtOH (CHEBI:90692) is a addition compound (CHEBI:35504)

IUPAC Name

(2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile—ethanol (1:1)

Registry Number	Type	Source
28046614	Reaxys Registry Number	Reaxys

Citation	Type	Source
26116534	PubMed citation	Europe PMC

Last Modified

04 December 2015