pilaralisib   

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].
2D Structure
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Physico-chemical Properties
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
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
Classification
Compound class Synthetic organic
IUPAC Name
N-[3-(2,1,3-benzothiadiazol-6-ylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
International Nonproprietary Names
INN number INN
9708 pilaralisib
Synonyms
SAR-245408 | XL-147 | XL147
Comments
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].
Database Links
CAS Registry No. 956958-53-5 (source: Scifinder)
ChEBI CHEBI:71957
ChEMBL Ligand CHEMBL3218575
GtoPdb PubChem SID 249565646
PubChem CID 1893730
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