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Updated: Jun 9, 2026

Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays
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Kinase Inhibitor Screening In Self-assembled Human Protein Microarrays

Published on: October 23, 2019

Avutometinib.

Jacob K Salazar1, James A Kaduk2,3, Anja Dosen4

  • 1North Central College, Department of Chemistry 131 S Loomis St Naperville IL 60540 USA.

Acta Crystallographica. Section E, Crystallographic Communications
|June 8, 2026
PubMed
Summary
This summary is machine-generated.

The crystal structure of avutometinib was determined using X-ray powder diffraction and density functional theory. This research reveals the molecular arrangement and bonding within avutometinib crystals.

Keywords:
AVMAKIRietveld refinementavutometinibcrystal structuredensity functional theorypowder diffraction

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Avutometinib is a novel compound with potential therapeutic applications.
  • Understanding its crystal structure is crucial for drug development and formulation.

Purpose of the Study:

  • To elucidate the three-dimensional crystal structure of avutometinib.
  • To characterize the intermolecular interactions and packing within the crystal lattice.

Main Methods:

  • Synchrotron X-ray powder diffraction (XRPD) for data collection.
  • Density Functional Theory (DFT) for structural optimization.
  • Rietveld refinement for crystal structure analysis.

Main Results:

  • The crystal structure of avutometinib (C21H18FN5O5S) was solved and refined.
  • Avutometinib crystallizes in the triclinic space group P1 (#2).
  • The structure features layered arrangements stabilized by N-H⋯O hydrogen bonds, with a Z-shaped molecular conformation.

Conclusions:

  • The determined crystal structure provides fundamental insights into avutometinib's solid-state properties.
  • This structural information is vital for predicting and controlling the physical behavior of avutometinib in pharmaceutical formulations.