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Agro-like Library

Library of compounds intended for use in agro/crop science

15 085 compounds

Design description

For the selection of compounds the following criteria were taken into account.

Most popular library formats available for immediate supply

Item
Catalog No.
Compounds
Plates
Amount
Format

Item

1

Catalog No.

AGR-10-Y-0

Compounds

10 240

Plates

32

Amount

Any suitable for 1 assay

Format

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

Item

2

Catalog No.

AGR-10-Z-10

Compounds

10 240

Plates

8

Amount

10 µL of 10 mM
DMSO stock solutions

Format

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

Item

3

Catalog No.

AGR-10-Y-50

Compounds

10 240

Plates

32

Amount

50 µL of 10 mM
DMSO solutions

Format

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

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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