Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

Abstract

We determine the complete atomic-level structure of the amorphous form of the drug atuliflapon, a 5-lipooxygenase activating protein (FLAP) inhibitor, via chemical-shift-driven NMR crystallography. The ensemble of preferred structures allows us to identify a number of specific conformations and interactions that stabilize the amorphous structure. These include preferred hydrogen-bonding motifs with water and with other drug molecules, as well as conformations of the cyclohexane and pyrazole rings that stabilize structure by indirectly allowing for optimization of hydrogen bonding.

Graphical abstract: Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

Supplementary files

Article information

Article type
Paper
Submitted
17 4 2024
Accepted
07 5 2024
First published
17 7 2024
This article is Open Access
Creative Commons BY license

Faraday Discuss., 2024, Advance Article

Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography

J. B. Holmes, D. Torodii, M. Balodis, M. Cordova, A. Hofstetter, F. Paruzzo, S. O. Nilsson Lill, E. Eriksson, P. Berruyer, B. Simões de Almeida, M. Quayle, S. Norberg, A. S. Ankarberg, S. Schantz and L. Emsley, Faraday Discuss., 2024, Advance Article , DOI: 10.1039/D4FD00078A

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