ibrutinib

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Ligands
ibrutinib

Ligand id: 6912

Name: ibrutinib

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 (source: 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

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

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
Wikipedia	Ibrutinib

Comments
Ibrutinib is approved with breakthrough therapy designation through the FDA's accelerated approval program. This drug has been granted orphan designation by the European Medicines Agency (Nov, 2013) for the treatment of large B-cell lymphoma.

Comments

Ibrutinib is approved with breakthrough therapy designation through the FDA's accelerated approval program. This drug has been granted orphan designation by the European Medicines Agency (Nov, 2013) for the treatment of large B-cell lymphoma.