ibrutinib

Ligand id: 6912

Name: ibrutinib

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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 6
Topological polar surface area 99.16
Molecular weight 440.2
XLogP 4.18
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2013))
IUPAC Name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
International Nonproprietary Names
INN number INN
9566 ibrutinib
Synonyms
Imbruvica® | PCI-32765
Database Links
CAS Registry No. 936563-96-1 (source: SciFinder)
ChEMBL Ligand CHEMBL1873475
PubChem CID 24821094
RCSB PDB Ligand 1E8
Search Google for chemical match using the InChIKey XYFPWWZEPKGCCK-GOSISDBHSA-N
Search Google for chemicals with the same backbone XYFPWWZEPKGCCK
Search PubMed clinical trials ibrutinib
Search PubMed titles ibrutinib
Search PubMed titles/abstracts ibrutinib
Search UniChem for chemical match using the InChIKey XYFPWWZEPKGCCK-GOSISDBHSA-N
Search UniChem for chemicals with the same backbone XYFPWWZEPKGCCK
Wikipedia Ibrutinib
Comments
Ibrutinib is a clinically used inhibitor of Bruton's tyrosine kinase. It was originally approved with breakthrough therapy designation through the FDA's accelerated approval program.