BTK inhibitor 4b

Ligand id: 10094

Name: BTK inhibitor 4b

Structure and Physico-chemical Properties

2D Structure
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Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 136.25
Molecular weight 498.19
XLogP 4.19
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
2-(3-{4-Amino-6-[(1-methyl-1H-pyrazol-4-yl)amino]-1,3,5-triazin-2-yl}-2-(hydroxymethyl)phenyl)-6-cyclopropyl-8-fluoroisoquinolin-1(2H)-one
Synonyms
compound 4b [PMID: 30216722]
Comments
This compound is reported as a selective inhbitor of Bruton's tyrosine kinase (BTK) [2]. Compared to existing BTK inhibitors it has a novel aminotriazine scaffold. Inhibitor 4b has been advanced to preclinical studies for evaluation of its anti-inflammatory potential. This is one of the chemical structures claimed in Carna Bioscience's patent WO2015012149A1 [3].
Database Links
GtoPdb PubChem SID 381118804
PubChem CID 87056204
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