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CHEBI:90853 - cobimetinib fumarate

ChEBI IDCHEBI:90853
ChEBI Namecobimetinib fumarate
Stars
DefinitionA fumarate salt prepared from cobimetinib by reaction of one molecule of fumaric acid for every two molecules of cobimetinib. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma.
Last Modified7 January 2016
SubmitterSteve
DownloadsMolfile
Formula2C21H21F3IN3O2.C4H4O4
Net Charge0
Average Mass1178.704
Monoisotopic Mass1178.13708
SMILESO=C(O)/C=C/C(=O)O.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1.O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIInChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1
InChIKeyRESIMIUSNACMNW-BXRWSSRYSA-N
Wikipedia
Roles Classification
Biological Role:
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:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
cobimetinib fumarate (CHEBI:90853) has part cobimetinib(1+) (CHEBI:90854)
cobimetinib fumarate (CHEBI:90853) has role antineoplastic agent (CHEBI:35610)
cobimetinib fumarate (CHEBI:90853) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091)
cobimetinib fumarate (CHEBI:90853) is a fumarate salt (CHEBI:50921)
cobimetinib fumarate (CHEBI:90853) is a organoammonium salt (CHEBI:46850)
IUPAC Name 
bis[(2S)-2-{1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl}piperidin-1-ium] (2E)-but-2-enedioate
Synonyms  Source
Cobimetinib hemifumarateChemIDplus
GDC-0973 hemifumarateChemIDplus
Xl-518 hemifumarateChemIDplus
cobimetinibChEBI
Brand Name  Source
COTELLICKEGG DRUG
Manual XrefsDatabases
D10615KEGG DRUG
DB05239DrugBank
CobimetinibWikipedia
Registry NumbersSources
CAS:1369665-02-0KEGG DRUG
Citations