compound 7 [Nguyen et al., 2023]   Click here for help

GtoPdb Ligand ID: 12485

Compound class: Synthetic organic
Comment: This compound is a fibroblast growth factor receptor 2/3 inhibitor [1]. It is 16-fold selective for FGFR3 compared to FGFR1 in vitro. Compound 7 inhibits the FGFR3 gatekeeper mutant V555L (IC50 3.8 nM), as effectively as it does wild-type FGFR3.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 88.26
Molecular weight 338.37
XLogP 0.79
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN1CC2CCC(C1=O)N2C3=NC4=C(C=N3)NN=C4C5=CN(C)N=C5
Isomeric SMILES CN1C(C2CCC(C1)N2C=3N=CC4=C(N3)C(=NN4)C=5C=NN(C5)C)=O
InChI InChI=1S/C16H18N8O/c1-22-8-10-3-4-12(15(22)25)24(10)16-17-6-11-14(19-16)13(21-20-11)9-5-18-23(2)7-9/h5-7,10,12H,3-4,8H2,1-2H3,(H,20,21)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
BindingDB Ligand 518212
GtoPdb PubChem SID 479821275
PubChem CID 146448902
Search Google for chemical match using the InChIKey CAWDXLYWGCKCLD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CAWDXLYWGCKCLD
UniChem Compound Search for chemical match using the InChIKey CAWDXLYWGCKCLD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey CAWDXLYWGCKCLD-UHFFFAOYSA-N