fexagratinib   Click here for help

GtoPdb Ligand ID: 7707

Synonyms: AZD-4547 | KB-74810
PDB Ligand
Compound class: Synthetic organic
Comment: AZD4547 is a fibroblast growth factor receptor (FGFR) tyrosine kinase family inhibitor, investigated as a potential treatment for solid tumours. This compound is now included in AstaZeneca's Open Innovation Pharmacology Toolbox. The INN fexagratinib (proposed list 129; August 2023) has been matched to AZD4547.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 91.51
Molecular weight 463.26
XLogP 4.5
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2CC(C)NC(C2)C)cc(c1)OC
Isomeric SMILES COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)cc(c1)OC
InChI InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
AZD-4547 | KB-74810
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2038886
Reactome Reaction Reactome logo R-HSA-2077420, R-HSA-2077424, R-HSA-2023462, R-HSA-2029992
Other databases
CAS Registry No. 1035270-39-3 (source: WHO INN record)
GtoPdb PubChem SID 223366040
PubChem CID 51039095
RCSB PDB Ligand 66T
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UniChem Compound Search for chemical match using the InChIKey VRQMAABPASPXMW-HDICACEKSA-N
UniChem Connectivity Search for chemical match using the InChIKey VRQMAABPASPXMW-HDICACEKSA-N