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• W234567464 startingPage "2958" @default.
• W234567464 abstract "Molecular modeling was performed on a triazolo quinazoline lead compound to help develop a series of adenosine A2A receptor antagonists with improved hERG profile. Superposition of the lead compound onto MK-499, a benchmark hERG inhibitor, combined with pKa calculations and measurement, identified terminal fluorobenzene to be responsible for hERG activity. Docking of the lead compound into an A2A crystal structure suggested that this group is located at a flexible, spacious, and solvent-exposed opening of the binding pocket, making it possible to tolerate various functional groups. Transformation analysis (MMP, matched molecular pair) of in-house available experimental data on hERG provided suggestions for modifications in order to mitigate this liability. This led to the synthesis of a series of compounds with significantly reduced hERG activity. The strategy used in the modeling work can be applied to other medicinal chemistry programs to help improve hERG profile." @default.
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• W234567464 date "2015-08-01" @default.
• W234567464 modified "2023-10-18" @default.
• W234567464 title "Use of molecular modeling aided design to dial out hERG liability in adenosine A2A receptor antagonists" @default.
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• W234567464 doi "https://doi.org/10.1016/j.bmcl.2015.05.036" @default.
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