TG-100-115   Click here for help

GtoPdb Ligand ID: 5715

Synonyms: TG 100-115 | TG 100115 | TG100-115
PDB Ligand
Compound class: Synthetic organic
Comment: TG-100-115 is an isozyme-selective inhibitor of phosphatidylinositol-3-kinase (PI3K). The discovery and synthesis of this compound is described in [2], where it is compound 6. It has subsequently been reported to inhibit the kinase activity of the TRPM7 ion channel, an action that suppresses breast cancer cell migration and invasion [3].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 144.06
Molecular weight 346.12
XLogP 1.95
No. Lipinski's rules broken 0
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Canonical SMILES Oc1cccc(c1)c1nc2nc(N)nc(c2nc1c1cccc(c1)O)N
Isomeric SMILES Oc1cccc(c1)c1nc2nc(N)nc(c2nc1c1cccc(c1)O)N
InChI InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
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Summary of Clinical Use Click here for help
TG-100-115 has been assessed in a single Phase 1/2 clinical trial (NCT00103350), to ascertain its safety and its ability to reduce heart muscle damage in patients having angioplasty following heart attack. There are no other clinical trials for this compound in the register (Oct 2018).
Mechanism Of Action and Pharmacodynamic Effects Click here for help
Ischemia is believed to trigger VEGF-mediated vascular leakage, and de-regualtion of fluid movement between blood vessels and the interstitium. The PI3K and Src signalling pathways are intimately involved in the regulation of the microvascular processes performed by endothelial cells. In heart attacks tissue is deprived of oxygen (ischemia) and further tissue damage occurs following reperfusion (ie return of blood flow). It is hypothesised that inhibition of the PI3K pathway could help to reduce this type of ischemia/ reperfusion injury [2].