CNX-774   Click here for help

GtoPdb Ligand ID: 9266

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: CNX-774 is a selective, orally available and irreversible (covalent) Bruton's tyrosine kinase (BTK) inhibitor, tested preclinically for autoimmune diseases, and B-cell non-Hodgkin's lymphoma. Its chemical structure is shown in [1]. CNX-774 forms a covalent bond with Cys481 within the active site of the enzyme.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 130.16
Molecular weight 499.18
XLogP 3.04
No. Lipinski's rules broken 0
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Canonical SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1F)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC
Isomeric SMILES C=CC(=O)Nc1cccc(c1)Nc1nc(ncc1F)Nc1ccc(cc1)Oc1ccnc(c1)C(=O)NC
InChI InChI=1S/C26H22FN7O3/c1-3-23(35)31-17-5-4-6-18(13-17)32-24-21(27)15-30-26(34-24)33-16-7-9-19(10-8-16)37-20-11-12-29-22(14-20)25(36)28-2/h3-15H,1H2,2H3,(H,28,36)(H,31,35)(H2,30,32,33,34)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
ChEMBL Ligand CHEMBL2216827
GtoPdb PubChem SID 315661341
PubChem CID 59174579
Search Google for chemical match using the InChIKey VVLHQJDAUIPZFH-UHFFFAOYSA-N
Search Google for chemicals with the same backbone VVLHQJDAUIPZFH
UniChem Compound Search for chemical match using the InChIKey VVLHQJDAUIPZFH-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey VVLHQJDAUIPZFH-UHFFFAOYSA-N