ruxolitinib (CHEBI:66919)

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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

Average Mass

306.36500

Monoisotopic Mass

306.15929

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.

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

Last Modified

22 February 2017