BLU-9931   Click here for help

GtoPdb Ligand ID: 8862

Synonyms: BLU9931
PDB Ligand
Compound class: Synthetic organic
Comment: BLU-9931 is a selective and irreversible (covalent) inhibitor of the receptor tyrosine kinase, fibroblast growth factor receptor 4 (FGFR4) [1]. The compound is being investigated for its anti-tumour action in hepatocellular carcinomas (HCC) where the fibroblast growth factor 19 (FGF19)/FGFR4 signaling pathway is activated by genetic alteration.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 85.37
Molecular weight 508.11
XLogP 5.81
No. Lipinski's rules broken 1
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Canonical SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(n1)ccc(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C
Isomeric SMILES C=CC(=O)Nc1cccc(c1Nc1ncc2c(n1)ccc(c2)c1c(Cl)c(OC)cc(c1Cl)OC)C
InChI InChI=1S/C26H22Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h5-13H,1H2,2-4H3,(H,30,33)(H,29,31,32)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
GtoPdb PubChem SID 252827519
PubChem CID 72710839
RCSB PDB Ligand 40M
Search Google for chemical match using the InChIKey TXEBNKKOLVBTFK-UHFFFAOYSA-N
Search Google for chemicals with the same backbone TXEBNKKOLVBTFK
SynPHARM 82936 (in complex with fibroblast growth factor receptor 4)
UniChem Compound Search for chemical match using the InChIKey TXEBNKKOLVBTFK-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey TXEBNKKOLVBTFK-UHFFFAOYSA-N