Agro-like Library

Library of compounds intended for use in agro/crop science

15 084 compounds

Typical Formats

Catalog No.
Compounds
Amount
Format

Catalog No.

AGR-10-Y-0

Compounds

10 240
32 plates

Amount

Any suitable for 1 assay

Plates and formats

384-well microplates, 320 compounds per plate, first two and last two columns empty

Catalog No.

AGR-10-Z-5

Compounds

10 240
8 plates

Amount

5 µL of 10 mM DMSO solutions

Plates and formats

1536-well microplates, Echo Qualified, 1280 compounds per plate, first four and last four columns empty

Catalog No.

AGR-10-Y-50

Compounds

10 240
32 plates

Amount

50 µL of 10 mM DMSO solutions

Plates and formats

384-well microplates, 320 compounds per plate, first two and last two columns empty

Catalog No.

AGR-10

Compounds

10 240

Amount

Custom

Plates and formats

Any custom format

 

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Agro-like Library

15 084 compounds for cherry-picking

Agro-like Library

Library code: AGR-10

Version: 24 May 2020

10 240 compounds

Structural parameters

We have identified several motifs/fragments/moieties which are abundant in agrochemicals. We used each of the following criteria for compound selection:

  • contains 4 or more atoms of halogen (mostly Cl and F);
  • has S-containing aliphatic/aromatic ring;
  • contains polar, heteroatom-rich functional groups (e.g. diacyl hydrazines, N-acyl urea etc);
  • contains oxazole/oxazoline rings;
  • contains cyclopropanes;
  • has O-containing aliphatic rings.

Structural exclusions

  • No alcohols, primary amines and secondary amines occur less frequently in agrochemicals;
  • No reactive/toxicophore groups (internal medchem filters). At the same time some compounds bearing active halogen (e.g. 2-chloropyridne) were left in the library;
  • “Trivial” scaffolds and chemotypes.

Structural inclusions

  • Acidic groups (e.g. carboxylic acids, acylsulfonamides etc.);
  • Fsp3-rich molecules;
  • Unusual/unique chemotypes/scaffolds/combination of cycles.

Diversity

The internal diversity filter was used to select the most diverse compounds (Coefficient of diversity: 0.86409).

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