CHMFL-BTK-11   Click here for help

GtoPdb Ligand ID: 9516

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CHMFL-BTK-11 exerts its inhibitory efficacy through a covalent bond with BTK Cys481. Should be a pharmacological tool for BTK mediated signaling in rheumatoid arthritis [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 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 79.6
Molecular weight 423.17
XLogP 2.68
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=CC(=O)Nc1cc(ccc1C)N1C(=O)CCc2c1c1cc(ccc1nc2)n1cccn1
Isomeric SMILES C=CC(=O)Nc1cc(ccc1C)N1C(=O)CCc2c1c1cc(ccc1nc2)n1cccn1
InChI InChI=1S/C25H21N5O2/c1-3-23(31)28-22-14-19(7-5-16(22)2)30-24(32)10-6-17-15-26-21-9-8-18(13-20(21)25(17)30)29-12-4-11-27-29/h3-5,7-9,11-15H,1,6,10H2,2H3,(H,28,31)
1. Wu H, Huang Q, Qi Z, Chen Y, Wang A, Chen C, Liang Q, Wang J, Chen W, Dong J et al.. (2017)
Irreversible inhibition of BTK kinase by a novel highly selective inhibitor CHMFL-BTK-11 suppresses inflammatory response in rheumatoid arthritis model.
Sci Rep, 7 (1): 466. [PMID:28352114]