spebrutinib   Click here for help

GtoPdb Ligand ID: 7837

Synonyms: AVL 292 | AVL-292 | cc-292
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Spebrutinib acts as an inhibitor of Bruton's tyrosine kinase (BTK).
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 3
Rotatable bonds 11
Topological polar surface area 97.4
Molecular weight 423.17
XLogP 3.04
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COCCOc1ccc(cc1)Nc1ncc(c(n1)Nc1cccc(c1)NC(=O)C=C)F
Isomeric SMILES COCCOc1ccc(cc1)Nc1ncc(c(n1)Nc1cccc(c1)NC(=O)C=C)F
InChI InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Bruton tyrosine kinase Primary target of this compound Hs Inhibitor Inhibition >9.3 pIC50 - 1
pIC50 >9.3 (IC50 <5x10-10 M) [1]
YES proto-oncogene 1, Src family tyrosine kinase Hs Inhibitor Inhibition 6.1 pIC50 - 1
pIC50 6.1 (IC50 7.23x10-7 M) [1]