selumetinib (CHEBI:90227)

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ChEBI Name	selumetinib

ChEBI ID	CHEBI:90227

Definition	A member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor.

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

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Formula

C17H15BrClFN4O3

Net Charge

Average Mass

457.682

Monoisotopic Mass

456.00001

InChI

InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)

InChIKey

CYOHGALHFOKKQC-UHFFFAOYSA-N

SMILES

N1(C=NC2=C1C=C(C(=C2F)NC3=CC=C(C=C3Cl)Br)C(=O)NOCCO)C

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	anticoronaviral agent Any antiviral agent which inhibits the activity of coronaviruses. 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).

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology
Outgoing	selumetinib (CHEBI:90227) has role anticoronaviral agent (CHEBI:149553) selumetinib (CHEBI:90227) has role antineoplastic agent (CHEBI:35610) selumetinib (CHEBI:90227) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091) selumetinib (CHEBI:90227) is a benzimidazoles (CHEBI:22715) selumetinib (CHEBI:90227) is a bromobenzenes (CHEBI:37149) selumetinib (CHEBI:90227) is a hydroxamic acid ester (CHEBI:75606) selumetinib (CHEBI:90227) is a monochlorobenzenes (CHEBI:83403) selumetinib (CHEBI:90227) is a organofluorine compound (CHEBI:37143) selumetinib (CHEBI:90227) is a secondary amino compound (CHEBI:50995)

IUPAC Name

5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

Last Modified

23 April 2020