1275-Member Triazine Macrocycle Library with LCMS Characterization

A 1275-compound library derived from 50 monomers documents the quantitative dimerization synthesis of 24-atom triazine macrocycles for drug discovery. Liquid chromatography–mass spectrometry (LCMS) validates library integrity, with data on reaction outcomes including partial hydrolysis and deprotection events. The dataset is provided in an XLSX file by author Liam E. Claton.

Use Cases

• Analyze LCMS characterization data across the 1275 macrocycles to validate synthetic fidelity and identify structural outliers.
• Model the relationship between monomer structure (e.g., ester-containing, BOC-protected amine) and reaction outcomes like partial hydrolysis or quantitative deprotection.
• Use the library composition data to plan combinatorial synthesis strategies for nonpeptidic macrocycle discovery.

Strengths

• Defined library of 1275 distinct macrocyclic compounds derived from 50 monomers.
• Data includes LCMS validation confirming the integrity of the synthesized library.
• Reaction outcomes are documented, noting specific events like partial hydrolysis for three ester-containing monomers.

Limitations

• Small data scale at 459.8 KB, indicating limited scope and likely summary-level data rather than extensive raw measurements.
• Unknown row and column structure prevents assessment of granularity or feature count.
• Potential bias from documented partial hydrolysis and cleavage events affecting a subset of monomers.

Provenance

Source

figshare, author Liam E. Claton.

Collection Method

Synthetic chemistry and analytical characterization (LCMS) of a designed compound library.

Time Range

null

Freshness

Last updated March 2026.

Geography

null