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CHEBI:90851 - cobimetinib

ChEBI IDCHEBI:90851
ChEBI Namecobimetinib
Stars
DefinitionA member of the class of N-acylazetidines obtained by selective formal condensation of the carboxy group of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoic acid with the secondary amino group from the azetidine ring of 3-[(2S)-piperidin-2-yl]azetidin-3-ol. An inhibitor of mitogen-activated protein kinase that is used (as its fumarate salt) in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC21H21F3IN3O2
Net Charge0
Average Mass531.316
Monoisotopic Mass531.06306
SMILESO=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1
InChIInChI=1S/C21H21F3IN3O2/c22-14-6-5-13(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/h4-7,9,17,26-27,30H,1-3,8,10-11H2/t17-/m0/s1
InChIKeyBSMCAPRUBJMWDF-KRWDZBQOSA-N
Wikipedia
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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 (CHEBI:90851) has role antineoplastic agent (CHEBI:35610)
cobimetinib (CHEBI:90851) has role EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor (CHEBI:79091)
cobimetinib (CHEBI:90851) is a N-acylazetidine (CHEBI:46959)
cobimetinib (CHEBI:90851) is a aromatic amine (CHEBI:33860)
cobimetinib (CHEBI:90851) is a difluorobenzene (CHEBI:38582)
cobimetinib (CHEBI:90851) is a organoiodine compound (CHEBI:37142)
cobimetinib (CHEBI:90851) is a piperidines (CHEBI:26151)
cobimetinib (CHEBI:90851) is a secondary amino compound (CHEBI:50995)
cobimetinib (CHEBI:90851) is a tertiary alcohol (CHEBI:26878)
cobimetinib (CHEBI:90851) is conjugate base of cobimetinib(1+) (CHEBI:90854)
Incoming Relation(s)
cobimetinib(1+) (CHEBI:90854) is conjugate acid of cobimetinib (CHEBI:90851)
IUPAC Name 
[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]{3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl}methanone
INN  Source
cobimetinibKEGG DRUG
Synonyms  Source
XL518ChemIDplus
Xl-518ChemIDplus
GDC 0973ChemIDplus
RG 7420ChemIDplus
Xl 518ChemIDplus
GDC-0973ChemIDplus
Manual XrefsDatabases
D10405KEGG DRUG
EUIPDBeChem
CobimetinibWikipedia
DB05239DrugBank
5046DrugCentral
Registry NumbersSources
Reaxys:12883594Reaxys
CAS:934660-93-2KEGG DRUG
CAS:934660-93-2ChemIDplus
Citations