Structure-activity relationship around PI-2620 highlights the importance of the nitrogen atom position in the tricyclic core

[Display omitted] •Strong impact of the N-atom position in the tricyclic core on Tau-binding.•Field-based alignment of compounds with their experimentally determined IC50 data.•Deviation from PI-2620 electrostatic fields lead to a loss of Tau-binding.•PI-2620 best compound in terms of potent Tau-bin...

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Veröffentlicht in:	Bioorganic & medicinal chemistry 2021-12, Vol.52, p.116528-116528, Article 116528
Hauptverfasser:	Kroth, Heiko, Oden, Felix, Serra, Andreia Monica, Molette, Jerome, Mueller, Andre, Berndt, Mathias, Capotosti, Francesca, Gabellieri, Emanuele, Schmitt-Willich, Heribert, Hickman, David, Pfeifer, Andrea, Dinkelborg, Ludger, Stephens, Andrew
Format:	Artikel
Sprache:	eng
Schlagworte:	Alzheimer Disease - diagnosis Alzheimer Disease - drug therapy Alzheimer Disease - metabolism Alzheimer’s disease Brain - metabolism Dose-Response Relationship, Drug Humans In silico Molecular Structure Monoamine Oxidase - metabolism Nitrogen - chemistry Nitrogen - pharmacology Positron-Emission Tomography Pyridine derivatives Radiopharmaceuticals - chemistry Radiopharmaceuticals - pharmacology SAR Structure-Activity Relationship tau Proteins - analysis tau Proteins - antagonists & inhibitors tau Proteins - metabolism Tau-binding
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