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Spirocyclic character of ixazomib citrate revealed by comprehensive XRD, NMR and DFT study

SYSNO ASEP	0479130
Document Type	J - Journal Article
R&D Document Type	Journal Article
Subsidiary J	Článek ve WOS
Title	Spirocyclic character of ixazomib citrate revealed by comprehensive XRD, NMR and DFT study
Author(s)	Skořepová, E. (CZ) Čerňa, I. (CZ) Vlasáková, R. (CZ) Zvoníček, V. (CZ) Tkadlecová, M. (CZ) Dušek, Michal (FZU-D)_{RID, ORCID, SAI}
Number of authors	6
Source Title	Journal of Molecular Structure. - : Elsevier - ISSN 0022-2860 Roč. 1148, Nov (2017), s. 22-27
Number of pages	6 s.
Language	eng - English
Country	NL - Netherlands
Keywords	ixazomib citrate ; molecular structure ; stereoisomers ; crystal structure ; NMR ; DFT
Subject RIV	BM - Solid Matter Physics ; Magnetism
OECD category	Condensed matter physics (including formerly solid state physics, supercond.)
R&D Projects	LO1603 GA MŠMT - Ministry of Education, Youth and Sports (MEYS)
Institutional support	FZU-D - RVO:68378271
UT WOS	000409150300004
EID SCOPUS	85023624132
DOI	10.1016/j.molstruc.2017.07.025
Annotation	Ixazomib citrate is a very recently approved anti-cancer drug. Until now, to the best of our knowledge, no one has been able to solve any crystal structures of this compound. In this work, we present the crystal structures of two isostructural solvates of ixazomib citrate. In all currently available literature, the molecule is characterized as containing a single optically active carbon atom and a borate cycle formed when ixazomib is reacted with citric acid to form a stabilized ixazomib citrate that can be administered orally. However, the crystal structures revealed that none of the up-to-date presented structural formulas of ixazomib citrate are fully accurate. In the crystal structures, ixazomib citrate was found to be in forms of two RR and RS stereoisomers. Our results are supported by solid-state and solution NMR and DFT quantum mechanical calculations.
Workplace	Institute of Physics
Contact	Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579
Year of Publishing	2018

Number of the records: 1