BTK inhibitor 4b   

GtoPdb Ligand ID: 10094

Synonyms: compound 4b [PMID: 30216722]
Compound class: Synthetic organic
Comment: 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].
2D Structure
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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
SMILES / InChI / InChIKey
Canonical SMILES OCc1c(cccc1n1ccc2c(c1=O)c(F)cc(c2)C1CC1)c1nc(N)nc(n1)Nc1cnn(c1)C
Isomeric SMILES OCc1c(cccc1n1ccc2c(c1=O)c(F)cc(c2)C1CC1)c1nc(N)nc(n1)Nc1cnn(c1)C
InChI InChI=1S/C26H23FN8O2/c1-34-12-17(11-29-34)30-26-32-23(31-25(28)33-26)18-3-2-4-21(19(18)13-36)35-8-7-15-9-16(14-5-6-14)10-20(27)22(15)24(35)37/h2-4,7-12,14,36H,5-6,13H2,1H3,(H3,28,30,31,32,33)
InChI Key RQYDQAPLARKISN-UHFFFAOYSA-N
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]
Database Links
GtoPdb PubChem SID 381118804
PubChem CID 87056204
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