tofacitinib citrate (CHEBI:71197)

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CHEBI:71197 - tofacitinib citrate

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ChEBI ID	CHEBI:71197
ChEBI Name	tofacitinib citrate
Stars
Definition	A citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis.
Last Modified	11 August 2015
Submitter	Steve
Downloads	Molfile

Formula	C16H20N6O.C6H8O7
Net Charge	0
Average Mass	504.500
Monoisotopic Mass	504.19686
SMILES	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2nccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI	InChI=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
InChIKey	SYIKUFDOYJFGBQ-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).
Applications:	anti-inflammatory agent Any compound that has anti-inflammatory effects. antirheumatic drug A drug used to treat rheumatoid arthritis. dermatologic drug A drug used to treat or prevent skin disorders or for the routine care of skin.

ChEBI Ontology

Outgoing Relation(s)
	tofacitinib citrate (CHEBI:71197) has part tofacitinib (CHEBI:71200)
	tofacitinib citrate (CHEBI:71197) has role anti-inflammatory agent (CHEBI:67079)
	tofacitinib citrate (CHEBI:71197) has role antirheumatic drug (CHEBI:35842)
	tofacitinib citrate (CHEBI:71197) has role dermatologic drug (CHEBI:50177)
	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
CP-690,550-10	ChemIDplus
CP-690550-10	ChEMBL
Cp-690550 citrate	ChEMBL
Tasocitinib citrate	KEGG DRUG
Tasocitinib monocitrate	ChEMBL
Tofacitinib citrate	ChEMBL

Brand Names	Source
Xeljanz	ChemIDplus
Xeljanz xr	ChEMBL

Manual Xrefs	Databases
D09783	KEGG DRUG
US2003130292	Patent
WO2005063251	Patent
WO2005105146	Patent

Registry Numbers	Sources
Reaxys:11610699	Reaxys
CAS:540737-29-9	KEGG DRUG
CAS:540737-29-9	ChemIDplus

Citations