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)
1. Nguyen MH, Ye HF, Xu Y, Truong L, Horsey A, Styduhar ED, Frascella M, Leffet L, Federowicz K, Behshad E et al.. (2023)
Discovery of Orally Bioavailable FGFR2/FGFR3 Dual Inhibitors via Structure-Guided Scaffold Repurposing Approach.
ACS Medicinal Chemistry Letters, 14 (3): 312–318. DOI: 10.1021/acsmedchemlett.3c00003