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.
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2D Structure
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Physico-chemical Properties
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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
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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)
Bioactivity Comments
Compound 7 has low absorption following oral administration in a rat pharmacokinetics (PK) study.
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
fibroblast growth factor receptor 2 Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5.2x10-9 M) [1]
fibroblast growth factor receptor 3 Hs Inhibitor Inhibition 8.3 pIC50 - 1
pIC50 8.3 (IC50 5.6x10-9 M) [1]
fibroblast growth factor receptor 1 Hs Inhibitor Inhibition 7.1 pIC50 - 1
pIC50 7.1 (IC50 8.9x10-8 M) [1]
fibroblast growth factor receptor 4 Hs Inhibitor Inhibition 6.4 pIC50 - 1
pIC50 6.4 (IC50 3.51x10-7 M) [1]
activin A receptor type 1 Hs Inhibitor Inhibition 6.0 pIC50 - 1
pIC50 6.0 (IC50 9.3x10-7 M) [1]