paxalisib   

GtoPdb Ligand ID: 10097

Synonyms: compound 16 [PMID: 27096040] | GDC-0084 | GDC0084
Compound class: Synthetic organic
Comment: Paxalisib (GDC0084) is a dual PI3K/mTOR inhibitor that was developed by Genentech [1]. It was designed to cross the blood-brain-barrier as a potential drug for the treatment of gliomas.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 117.1
Molecular weight 382.19
XLogP 1.01
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Nc1ncc(cn1)c1nc(N2CCOCC2)c2c(n1)n1CCOC(c1n2)(C)C
Isomeric SMILES Nc1ncc(cn1)c1nc(N2CCOCC2)c2c(n1)n1CCOC(c1n2)(C)C
InChI InChI=1S/C18H22N8O2/c1-18(2)16-22-12-14(25-3-6-27-7-4-25)23-13(11-9-20-17(19)21-10-11)24-15(12)26(16)5-8-28-18/h9-10H,3-8H2,1-2H3,(H2,19,20,21)
InChI Key LGWACEZVCMBSKW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)pyrimidin-2-amine
International Nonproprietary Names
INN number INN
11102 paxalisib
Synonyms
compound 16 [PMID: 27096040] | GDC-0084 | GDC0084
Comments
Paxalisib (GDC0084) is a dual PI3K/mTOR inhibitor that was developed by Genentech [1]. It was designed to cross the blood-brain-barrier as a potential drug for the treatment of gliomas.
Database Links
BindingDB Ligand 50177662
CAS Registry No. 1382979-44-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL3813842
GtoPdb PubChem SID 381118807
PubChem CID 57384863
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