CHEBI:90853 - cobimetinib fumarate

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ChEBI Name cobimetinib fumarate
ChEBI ID CHEBI:90853
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C46H46F6I2N6O8
Net Charge 0
Average Mass 1178.694
Monoisotopic Mass 1178.13707
InChI InChI=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
InChIKey RESIMIUSNACMNW-BXRWSSRYSA-N
SMILES C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C1=C(C(=C(C(=C1)C(N2CC(C2)(O)[C@H]3NCCCC3)=O)NC4=CC=C(C=C4F)I)F)F.C(\C(O)=O)=C/C(O)=O
Roles Classification
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).
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 Sources
cobimetinib ChEBI
Cobimetinib hemifumarate ChemIDplus
GDC-0973 hemifumarate ChemIDplus
Xl-518 hemifumarate ChemIDplus
Brand Name Source
COTELLIC KEGG DRUG
Manual Xrefs Databases
Cobimetinib Wikipedia
D10615 KEGG DRUG
DB05239 DrugBank
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Registry Number Type Source
1369665-02-0 CAS Registry Number KEGG DRUG
Citation Waiting for Citations Type Source
26681900 PubMed citation Europe PMC
Last Modified
07 January 2016