compound 82 [PMID: 21332118]   

GtoPdb Ligand ID: 8805

Compound class: Synthetic organic
Comment: Compound 82 is reported as a pan inhibitor of type I PI3 kinases (PI3Kα/β/γ/δ), with dual activity as a mTOR inhibitor [1].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 137.67
Molecular weight 476.02
XLogP 3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(=O)Nc1nc2c(s1)cc(cc2)c1cnc(c(c1)NS(=O)(=O)c1ccc(cc1)F)Cl
Isomeric SMILES CC(=O)Nc1nc2c(s1)cc(cc2)c1cnc(c(c1)NS(=O)(=O)c1ccc(cc1)F)Cl
InChI InChI=1S/C20H14ClFN4O3S2/c1-11(27)24-20-25-16-7-2-12(9-18(16)30-20)13-8-17(19(21)23-10-13)26-31(28,29)15-5-3-14(22)4-6-15/h2-10,26H,1H3,(H,24,25,27)
InChI Key YGBMCLDVRUGXOV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[6-[6-chloro-5-[(4-fluorophenyl)sulfonylamino]pyridin-3-yl]-1,3-benzothiazol-2-yl]acetamide
Database Links
CAS Registry No. 1112980-86-5 (source: PubChem)
ChEMBL Ligand CHEMBL1615189
GtoPdb PubChem SID 252827463
PubChem CID 50990924
RCSB PDB Ligand QK0
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SynPHARM 82830 (in complex with mechanistic target of rapamycin)
82826 (in complex with phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma)