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> Main
CHEBI:71197 - tofacitinib citrate
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ChEBI Name
tofacitinib citrate
ChEBI ID
CHEBI:71197
Definition
A citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C22H28N6O8
Net Charge
0
Average Mass
504.49310
Monoisotopic Mass
504.19686
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
SMILES
OC(=O)CC(O)(CC(O)=O)C(O)=O.C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N
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):
antirheumatic drug
A drug used to treat rheumatoid arthritis.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
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-
{(3
R
,4
R
)-
4-
methyl-
3-
[methyl(7
H
-
pyrrolo[2,3-
d
]pyrimidin-
4-
yl)amino]piperidin-
1-
yl}-
3-
oxopropanenitrile 2-
hydroxypropane-
1,2,3-
tricarboxylate
Synonyms
Sources
CP-690,550-10
ChemIDplus
Tasocitinib citrate
KEGG DRUG
Brand Name
Source
Xeljanz
ChemIDplus
Manual Xrefs
Databases
D09783
KEGG DRUG
US2003130292
Patent
WO2005063251
Patent
WO2005105146
Patent
View more database links
Registry Numbers
Types
Sources
11610699
Reaxys Registry Number
Reaxys
540737-29-9
CAS Registry Number
ChemIDplus
540737-29-9
CAS Registry Number
KEGG DRUG
Citation
Type
Source
21105711
PubMed citation
Europe PMC
Last Modified
11 August 2015