compound 7 [WO2012007375]   Click here for help

GtoPdb Ligand ID: 8085

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is a potent and somewhat selective inhibitor of IRAK4, described in patent WO2012007375 [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 134.5
Molecular weight 408.14
XLogP 1.66
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES NCCN(c1ncc2c(n1)c(cs2)C(=O)Nc1cc2cccnc2cc1OC)C
Isomeric SMILES NCCN(c1ncc2c(n1)c(cs2)C(=O)Nc1cc2cccnc2cc1OC)C
InChI InChI=1S/C20H20N6O2S/c1-26(7-5-21)20-23-10-17-18(25-20)13(11-29-17)19(27)24-15-8-12-4-3-6-22-14(12)9-16(15)28-2/h3-4,6,8-11H,5,7,21H2,1-2H3,(H,24,27)
1. Arora N, Chen S, Hermann JC, KuglstatterA, Labadie SS, Lin CJJ, Lucas MC, Moore AG, Papp E, Talamas FX et al.. (2012)
Pyrazolo [1, 5a] pyrimidine and thieno [3, 2b] pyrimidine derivatives as irak4 modulators.
Patent number: WO2012007375. Assignee: F. Hoffmann-La Roche Ag. Priority date: 13/11/2015. Publication date: 19/01/2012.