TG-100-115   

GtoPdb Ligand ID: 5715

Synonyms: TG 100-115 | TG 100115 | TG100-115
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].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key UJIAQDJKSXQLIT-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3-[2,4-diamino-6-(3-hydroxyphenyl)pteridin-7-yl]phenol
Synonyms
TG 100-115 | TG 100115 | TG100-115
Comments
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].
Database Links
CAS Registry No. 677297-51-7
ChEMBL Ligand CHEMBL230011
GtoPdb PubChem SID 178102341
PubChem CID 10427712
RCSB PDB Ligand B6J
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