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 0.3
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®
Comments
Tofacitinib is an orally active, Type-1 Janus kinase 3 (JAK3) kinase inhibitor and was first approved by the US FDA in 2012.
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
Search PubMed clinical trials tofacitinib
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Search UniChem for chemical match using the InChIKey UJLAWZDWDVHWOW-YPMHNXCESA-N
Search UniChem for chemicals with the same backbone UJLAWZDWDVHWOW
SynPHARM 85282 (in complex with Janus kinase 2)
85283 (in complex with Janus kinase 3)
85284 (in complex with tyrosine kinase 2)
Wikipedia Tofacitinib