paxalisib   Click here for help

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 oncology drug for the treatment of malignant gliomas.
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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 2
Topological polar surface area 117.1
Molecular weight 382.19
XLogP 1.01
No. Lipinski's rules broken 0
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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)
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
11102 paxalisib
Synonyms Click here for help
compound 16 [PMID: 27096040] | GDC-0084 | GDC0084
Database Links Click here for help
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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