compound 82 [PMID: 21332118]   Click here for help

GtoPdb Ligand ID: 8805

PDB Ligand
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].
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2D Structure
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Physico-chemical Properties
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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
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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)
1. D'Angelo ND, Kim TS, Andrews K, Booker SK, Caenepeel S, Chen K, D'Amico D, Freeman D, Jiang J, Liu L et al.. (2011)
Discovery and optimization of a series of benzothiazole phosphoinositide 3-kinase (PI3K)/mammalian target of rapamycin (mTOR) dual inhibitors.
J Med Chem, 54 (6): 1789-811. [PMID:21332118]