BGT-226   

GtoPdb Ligand ID: 7951

Synonyms: BGT 226 | BGT-226 free base | BGT226 | NPV-BGT226
Compound class: Synthetic organic
Comment: BGT-226 is a novel pan class I PI3K and mTOR inhibitor [1]. The oral formulation of BGT-226 contains its maleate salt (PubChem CID 57336745).
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 76.69
Molecular weight 534.2
XLogP 4.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1c1ccc(c(c1)C(F)(F)F)N1CCNCC1)C
Isomeric SMILES COc1ccc(cn1)c1ccc2c(c1)c1c(cn2)n(c(=O)n1c1ccc(c(c1)C(F)(F)F)N1CCNCC1)C
InChI InChI=1S/C28H25F3N6O2/c1-35-24-16-33-22-6-3-17(18-4-8-25(39-2)34-15-18)13-20(22)26(24)37(27(35)38)19-5-7-23(21(14-19)28(29,30)31)36-11-9-32-10-12-36/h3-8,13-16,32H,9-12H2,1-2H3
InChI Key BMMXYEBLEBULND-UHFFFAOYSA-N
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Molecular structure representations generated using Open Babel