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
SMILES / InChI / InChIKey
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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)
InChI Key TXEBNKKOLVBTFK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-methylphenyl]prop-2-enamide
Synonyms Click here for help
BLU9931
Database Links Click here for help
GtoPdb PubChem SID 252827519
PubChem CID 72710839
RCSB PDB Ligand 40M
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SynPHARM 82936 (in complex with fibroblast growth factor receptor 4)