ningetinib   Click here for help

GtoPdb Ligand ID: 11624

Synonyms: CT-053 | CT053 | CT053PTSA | Example 1 [US9133162]
Compound class: Synthetic organic
Comment: Ningetinib (CT053) is an oral small molecule multiple tyrosine kinase inhibitor. It inhibits c-Met, VEGFR2, Axl, Mer, RON and FLT3.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 107.09
Molecular weight 556.21
XLogP 4.04
No. Lipinski's rules broken 0
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Canonical SMILES Fc1cc(ccc1Oc1ccnc2c1ccc(c2)OCC(O)(C)C)NC(=O)c1c(C)n(n(c1=O)c1ccccc1)C
Isomeric SMILES Fc1cc(ccc1Oc1ccnc2c1ccc(c2)OCC(O)(C)C)NC(=O)c1c(C)n(n(c1=O)c1ccccc1)C
InChI InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37)
Selectivity at catalytic receptors
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
AXL receptor tyrosine kinase Hs Inhibitor Inhibition 8.0 pIC50 - 1
pIC50 8.0 (IC50 1.1x10-8 M) [1]
MET proto-oncogene, receptor tyrosine kinase Hs Inhibitor Inhibition 7.7 pIC50 - 1
pIC50 7.7 (IC50 1.9x10-8 M) [1]
kinase insert domain receptor Hs Inhibitor Inhibition 7.4 pIC50 - 1
pIC50 7.4 (IC50 3.7x10-8 M) [1]