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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F17%3A00479130" target="_blank" >RIV/68378271:_____/17:00479130 - isvavai.cz</a>

Alternative codes found

RIV/60461373:22340/17:43914800

Result on the web

<a href="http://dx.doi.org/10.1016/j.molstruc.2017.07.025" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2017.07.025</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2017.07.025" target="_blank" >10.1016/j.molstruc.2017.07.025</a>

Result language

angličtina

Original language name

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

Original language description

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.n

Czech name

—

Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Volume of the periodical

1148

Issue of the periodical within the volume

Nov

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

6

Pages from-to

22-27

UT code for WoS article

000409150300004

EID of the result in the Scopus database

2-s2.0-85023624132