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].
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2D Structure
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Physico-chemical Properties
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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
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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)
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
9708 pilaralisib
Synonyms Click here for help
SAR-245408 | XL-147 | XL147
Database Links Click here for help
Specialist databases
Reactome Drug Reactome logo R-ALL-2399886
Reactome Reaction Reactome logo R-HSA-2400009
Other databases
CAS Registry No. 956958-53-5 (source: Scifinder)
ChEMBL Ligand CHEMBL3218575
GtoPdb PubChem SID 249565646
PubChem CID 1893730
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UniChem Compound Search for chemical match using the InChIKey MQMKRQLTIWPEDM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MQMKRQLTIWPEDM-UHFFFAOYSA-N