bimiralisib   Click here for help

GtoPdb Ligand ID: 8383

Synonyms: PQR-309 | PQR309
PDB Ligand
Compound class: Synthetic organic
Comment: Bimiralisib (PQR309) is a novel dual inhibitor of phosphoinositol 3-kinase (PI3K) and mechanistic target of rapamycin (mTOR) kinases, with expected utility as an anti-cancer agent (see AACR poster #2664, 2015).
The discovery of PQR309 is claimed in patent WO-2010052569-A2, where it is compound 54 (in structure tables) and Example P11 [1].
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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 4
Topological polar surface area 102.52
Molecular weight 411.16
XLogP 1.83
No. Lipinski's rules broken 0
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Canonical SMILES Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
Isomeric SMILES Nc1ncc(c(c1)C(F)(F)F)c1nc(nc(n1)N1CCOCC1)N1CCOCC1
InChI InChI=1S/C17H20F3N7O2/c18-17(19,20)12-9-13(21)22-10-11(12)14-23-15(26-1-5-28-6-2-26)25-16(24-14)27-3-7-29-8-4-27/h9-10H,1-8H2,(H2,21,22)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
10519 bimiralisib
Synonyms Click here for help
PQR-309 | PQR309
Database Links Click here for help
GtoPdb PubChem SID 252166595
PubChem CID 58507717
Search Google for chemical match using the InChIKey ADGGYDAFIHSYFI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ADGGYDAFIHSYFI
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UniChem Compound Search for chemical match using the InChIKey ADGGYDAFIHSYFI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ADGGYDAFIHSYFI-UHFFFAOYSA-N