bafetinib

Ligand id: 7906

Name: bafetinib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 99.17
Molecular weight 576.26
XLogP 4.84
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[[(3S)-3-dimethylaminopyrrolidin-1-yl]methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
International Nonproprietary Names
INN number INN
8984 bafetinib
Synonyms
INNO-406 | Lyn-IN-1 | NS-187
Database Links
CAS Registry No. 859212-16-1
ChEMBL Ligand CHEMBL206834
PubChem CID 11387605
RCSB PDB Ligand 406
Search Google for chemical match using the InChIKey ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Search Google for chemicals with the same backbone ZGBAJMQHJDFTQJ
Search PubMed clinical trials bafetinib
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Search UniChem for chemical match using the InChIKey ZGBAJMQHJDFTQJ-DEOSSOPVSA-N
Search UniChem for chemicals with the same backbone ZGBAJMQHJDFTQJ
SynPHARM 80775 (in complex with ABL proto-oncogene 1, non-receptor tyrosine kinase)
Comments
Bafetinib is a second-generation, dual Lyn/Abl kinase inhibitor [1,6] with therapeutic.potential for the treatment of imatinib-resistant or -intolerant B-cell chronic lymphocytic leukemia (CLL), and prostate cancer. Data indicate that bafetinib crosses the blood-brain-barrier, reaching therapeutic concentration, so the drug's potential for treatment of brain tumours is also under investigation.

Note that we have mapped the chemical structure using the updated CAS registry number stipulated in INN proposed list 101 (2009) to the CID specified here, but the name maps to four other CIDs in PubChem.