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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60461373:22340/17:43914800

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

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

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1148

Číslo periodika v rámci svazku

Nov

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

22-27

Kód UT WoS článku

000409150300004

EID výsledku v databázi Scopus

2-s2.0-85023624132