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A theoretical study of the structure and protonation of Palbociclib (PD 0332991)

AuthorsAlkorta, Ibon ; Elguero, José
Issue Date2014
CitationJournal of Molecular Structure 1056-1057: 209- 215 (2014)
AbstractThe 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.
Identifiersdoi: 10.1016/j.molstruc.2013.10.040
issn: 0022-2860
Appears in Collections:(IQM) Artículos
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