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CHEBI:71197 - tofacitinib citrate

ChEBI IDCHEBI:71197
ChEBI Nametofacitinib citrate
Stars
DefinitionA citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis.
Last Modified11 August 2015
SubmitterSteve
DownloadsMolfile
FormulaC16H20N6O.C6H8O7
Net Charge0
Average Mass504.500
Monoisotopic Mass504.19686
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2nccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1
InChIKeySYIKUFDOYJFGBQ-YLAFAASESA-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:
antirheumatic drug  A drug used to treat rheumatoid arthritis.
ChEBI Ontology
Outgoing Relation(s)
tofacitinib citrate (CHEBI:71197) has part tofacitinib (CHEBI:71200)
tofacitinib citrate (CHEBI:71197) has role antirheumatic drug (CHEBI:35842)
tofacitinib citrate (CHEBI:71197) has role EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor (CHEBI:76617)
tofacitinib citrate (CHEBI:71197) is a citrate salt (CHEBI:50744)
IUPAC Name 
3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile 2-hydroxypropane-1,2,3-tricarboxylate
Synonyms  Source
Tasocitinib citrateKEGG DRUG
CP-690,550-10ChemIDplus
Brand Name  Source
XeljanzChemIDplus
Manual XrefsDatabases
D09783KEGG DRUG
WO2005063251Patent
US2003130292Patent
WO2005105146Patent
Registry NumbersSources
Reaxys:11610699Reaxys
CAS:540737-29-9KEGG DRUG
CAS:540737-29-9ChemIDplus
Citations