pilaralisib   Click here for help

GtoPdb Ligand ID: 7963

Synonyms: SAR-245408 | XL-147 | XL147
Compound class: Synthetic organic
Comment: Pilaralisib is an orally bioavailable small molecule inhibitor of the class I phosphatidylinositol 3 kinase (PI3K) family of lipid kinases, with potential antineoplastic activity [1-2].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 146.38
Molecular weight 448.08
XLogP 4.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2c(c1)nsn2
Isomeric SMILES Cc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2c(c1)nsn2
InChI InChI=1S/C21H16N6O2S2/c1-13-6-9-15(10-7-13)31(28,29)27-21-20(23-16-4-2-3-5-17(16)24-21)22-14-8-11-18-19(12-14)26-30-25-18/h2-12H,1H3,(H,22,23)(H,24,27)
InChI Key MQMKRQLTIWPEDM-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel