spebrutinib   

GtoPdb Ligand ID: 7837

Synonyms: AVL 292 | AVL-292 | cc-292
Compound class: Synthetic organic
Comment: Spebrutinib acts as an inhibitor of Bruton's tyrosine kinase (BTK).
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key KXBDTLQSDKGAEB-UHFFFAOYSA-N
References
1. Evans E, Tester R, Aslanian S, Mazdiyasn H, Ponader S, Tesar B, Chaturvedi P, Nacht M, Stiede K, Witowski S et al.
Clinical Development of AVL - 292: A Potent, Selective Covalent Btk Inhibitor for the Treatment of B Cell Malignancies.
Accessed on 29/10/2014. Modified on 29/10/2014. http://www.celgene.com, http://www.celgene.com/content/uploads/pdf/2011_ASH_AVL-292.pdf