Example 51 [WO2012135160A1]   Click here for help

GtoPdb Ligand ID: 10627

Synonyms: A35 [WO2012135160A1] | zandelisib (proposed INN)
Compound class: Synthetic organic
Comment: The chemical structure of example 51 [WO2012135160A1] [1] is identical to the structure that was submitted to the WHO for the INN zandelisib. In the INN submission zandelisib is designated as a PI3 kinase (PI3K) inhibitor and as an antineoplastic. Patent WO2012135160A1 was submitted by the PI3K inhibitor-focussed pharmaceutical company Pathway Therapeutics.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 83.71
Molecular weight 576.31
XLogP 5.47
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CN1CCC(CC1)c1ccccc1CC(Nc1nc(nc(n1)n1c(nc2c1cccc2)C(F)F)N1CCOCC1)(C)C
Isomeric SMILES CN1CCC(CC1)c1ccccc1CC(Nc1nc(nc(n1)n1c(nc2c1cccc2)C(F)F)N1CCOCC1)(C)C
InChI InChI=1S/C31H38F2N8O/c1-31(2,20-22-8-4-5-9-23(22)21-12-14-39(3)15-13-21)38-28-35-29(40-16-18-42-19-17-40)37-30(36-28)41-25-11-7-6-10-24(25)34-27(41)26(32)33/h4-11,21,26H,12-20H2,1-3H3,(H,35,36,37,38)
InChI Key WPFUFWIHMYZXSF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
A35 [WO2012135160A1] | zandelisib (proposed INN)
Database Links Click here for help
CAS Registry No. 1401436-95-0 (source: WHO INN record)
GtoPdb PubChem SID 404859074
PubChem CID 66571003
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