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
SMILES / InChI / InChIKey
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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)
InChI Key VVLHQJDAUIPZFH-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylpyridine-2-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL2216827
GtoPdb PubChem SID 315661341
PubChem CID 59174579
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