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Agro-like Library


15 000 compounds

According to the new trends in Agrochemical industry and Crop science we have developed sets of chemically diverse and innovative small molecules aimed for application in agriculture and related areas. The medicinal chemistry driven design of our Agro-like Library and Chemical Clusters is intended for delivering valuable starting points for the discovery of effective fungicides, herbicides, insecticides, and other active ingredients the field.

Structural parameters

Several privileged motifs/fragments/moieties were identified as important structural features for agrochemicals. We used the following criteria for the selection of compounds:

  • 4 atoms of halogen (mostly Cl and F, no I);
  • Sulfur containing aliphatic/aromatic ring;
  • Highly polar, heteroatom-enriched functional groups (e.g. diacyl hydrazines, N-acyl urea, etc);
  • Oxazoles and oxazoline rings containing compounds;
  • Cyclopropanes;
  • Oxygen containing aliphatic rings.

Structural exclusions

  • No alcohols, primary amines and secondary amines occur less frequently in agrochemicals;
  • No reactive/toxicophore groups (MedChem filters applied). Compounds with specific groups bearing moderately active halogen (e.g. 2-chloropyridine) were returned in the library;
  • “Trivial” and abundant scaffolds / chemotypes.

Structural inclusions

  • Acidic groups (e.g. carboxylic acids, acylsulfonamides, etc.);
  • Fsp3-enriched molecules;
  • Unusual and unique chemotypes, scaffolds as well as atypical combination of cycles.

Diversity

The internal diversity selection was used for the final library formation, Tanimoto coefficient of diversity equals 86 %.

Parameters Range
MW 200 … 400
ClogP 0.5 … 4.5
Hb Donors 0 … 2
Hb Acceptors 1 … 5
RotBonds < 8
Aromatic ring count 1 … 2
Total ring count 1 … 3 (4 for bicyclic systems)


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