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CHEBI:66917 - ruxolitinib phosphate

ChEBI IDCHEBI:66917
ChEBI Nameruxolitinib phosphate
Stars
DefinitionA phosphate salt obtained by reaction ruxolitinib with one equivalent of phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis.
Last Modified2 August 2012
SubmitterSteve
DownloadsMolfile
FormulaC17H18N6.H3O4P
Net Charge0
Average Mass404.367
Monoisotopic Mass404.13619
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3nccc23)cn1.O=P(O)(O)O
InChIInChI=1S/C17H18N6.H3O4P/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;1-5(2,3)4/h6,8-12,15H,1-5H2,(H,19,20,21);(H3,1,2,3,4)/t15-;/m1./s1
InChIKeyJFMWPOCYMYGEDM-XFULWGLBSA-N
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 phosphate (CHEBI:66917) has part ruxolitinib (CHEBI:66919)
ruxolitinib phosphate (CHEBI:66917) has role antineoplastic agent (CHEBI:35610)
ruxolitinib phosphate (CHEBI:66917) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
ruxolitinib phosphate (CHEBI:66917) is a phosphate salt (CHEBI:37853)
IUPAC Name 
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile phosphate
Brand Name  Source
JakafiKEGG DRUG
Manual XrefsDatabases
D09960KEGG DRUG
US2008312259Patent
US2010190981Patent
Registry NumbersSources
Reaxys:18762556Reaxys
CAS:1092939-17-7KEGG DRUG
CAS:1092939-17-7ChemIDplus
Citations