tofacitinib

Ligand id: 5677

Name: tofacitinib

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 88.91
Molecular weight 312.17
XLogP 0.31
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2012), EMA (2017))
IUPAC Name
3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile
International Nonproprietary Names
INN number INN
9298 tofacitinib
Synonyms
CP-690,550 | CP-690550 | tasocitinib | Xeljanz®
Database Links
CAS Registry No. 477600-75-2
ChEMBL Ligand CHEMBL221959
GtoPdb PubChem SID 178102304
PubChem CID 9926791
RCSB PDB Ligand MI1
Search Google for chemical match using the InChIKey UJLAWZDWDVHWOW-YPMHNXCESA-N
Search Google for chemicals with the same backbone UJLAWZDWDVHWOW
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Search UniChem for chemical match using the InChIKey UJLAWZDWDVHWOW-YPMHNXCESA-N
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Wikipedia Tofacitinib
Comments
Tofacitinib is a Type-1 Janus kinase 3 (JAK3) kinase inhibitor and was first approved by the US FDA in 2012. Tofacitinib was refused approval in the EU in 2013.