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Title: | A theoretical study of the structure and protonation of Palbociclib (PD 0332991) |
Authors: | Alkorta, Ibon ![]() ![]() |
Issue Date: | 2014 |
Publisher: | Elsevier |
Citation: | Journal of Molecular Structure 1056-1057: 209- 215 (2014) |
Abstract: | The geometry, protonation and chemical shifts of the important new drug, Palbociclib (8-cyclopentyl-6-ethanoyl-5-methyl-2-(5-(piperazin-1-yl)pyridin-2- ylamino)pyrido[2,3-d]pyrimidin-7(8H)-one), have been studied theoretically. The conclusion is that in the active site of its target enzyme, Palbociclib exists as a cation protonated on the nitrogen atom of the pyridine ring. The tautomerism of the neutral form in solution has also been determined indicating that it is a mixture of two imino tautomers in fast equilibrium. © 2013 Elsevier B.V. All rights reserved. |
URI: | http://hdl.handle.net/10261/89624 |
DOI: | http://dx.doi.org/10.1016/j.molstruc.2013.10.040 |
Identifiers: | doi: 10.1016/j.molstruc.2013.10.040 issn: 0022-2860 |
Appears in Collections: | (IQM) Artículos |
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