CHEBI:66919 - ruxolitinib

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ChEBI Name ruxolitinib
ChEBI ID CHEBI:66919
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C17H18N6
Net Charge 0
Average Mass 306.36500
Monoisotopic Mass 306.159
InChI InChI=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
InChIKey HFNKQEVNSGCOJV-OAHLLOKOSA-N
SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12
Roles Classification
Biological Role(s): 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(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 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
ruxolitinib KEGG DRUG
Synonym Source
INCB018424 ChemIDplus
Manual Xrefs Databases
4190 DrugCentral
D09959 KEGG DRUG
LSM-1139 LINCS
Ruxolitinib Wikipedia
US2008312258 Patent
US2010190981 Patent
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Registry Numbers Types Sources
18703668 Reaxys Registry Number Reaxys
941678-49-5 CAS Registry Number ChemIDplus
941678-49-5 CAS Registry Number KEGG DRUG
Citations Waiting for Citations Types Sources
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Last Modified
22 February 2017