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CHEBI:66919 - ruxolitinib

ChEBI IDCHEBI:66919
ChEBI Nameruxolitinib
Stars
DefinitionA pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC17H18N6
Net Charge0
Average Mass306.373
Monoisotopic Mass306.15929
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3nccc23)cn1
InChIInChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
InChIKeyHFNKQEVNSGCOJV-OAHLLOKOSA-N
Wikipedia
Roles Classification
Biological Role:
EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor  An EC 2.7.10.* (protein-tyrosine kinase) inhibitor that specifically blocks the action of non-specific protein-tyrosine kinase (EC 2.7.10.2).
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
ruxolitinib (CHEBI:66919) has role antineoplastic agent (CHEBI:35610)
ruxolitinib (CHEBI:66919) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
ruxolitinib (CHEBI:66919) is a nitrile (CHEBI:18379)
ruxolitinib (CHEBI:66919) is a pyrazoles (CHEBI:26410)
ruxolitinib (CHEBI:66919) is a pyrrolopyrimidine (CHEBI:38670)
Incoming Relation(s)
ruxolitinib phosphate (CHEBI:66917) has part ruxolitinib (CHEBI:66919)
IUPAC Name 
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
INN  Source
ruxolitinibKEGG DRUG
Synonym  Source
INCB018424ChemIDplus
Manual XrefsDatabases
D09959KEGG DRUG
US2010190981Patent
US2008312258Patent
RuxolitinibWikipedia
LSM-1139LINCS
4190DrugCentral
Registry NumbersSources
Reaxys:18703668Reaxys
CAS:941678-49-5KEGG DRUG
CAS:941678-49-5ChemIDplus
Citations