CNX-774

Ligand id: 9266

Name: CNX-774

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 130.16
Molecular weight 499.18
XLogP 4.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
Database Links
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
Search UniChem for chemical match using the InChIKey VVLHQJDAUIPZFH-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone VVLHQJDAUIPZFH
Comments
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.