Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XGUUUFAZHKYGHN-UHFFFAOYSA-N
Smiles CCC(C)NC(=O)c1nc(C)c(C)nc1C(=O)Nc2cc(C)ccc2C
InChI
InChI=1S/C20H26N4O2/c1-7-13(4)21-19(25)17-18(23-15(6)14(5)22-17)20(26)24-16-10-11(2)8-9-12(16)3/h8-10,13H,7H2,1-6H3,(H,21,25)(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H26N4O2
Molecular Weight 354.45
AlogP 3.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 83.98
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Sagittaria pygmaea at 50 g a.i./a measured after 3 weeks Sagittaria pygmaea 75.0 %
Herbicidal activity against Cyperus serotinus at 50 g a.i./a measured after 3 weeks Cyperus serotinus 95.0 %
Pre-emergence herbicidal activity against Schoenoplectiella juncoides at 50 g a.i./a measured after 3 weeks Schoenoplectiella juncoides 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 50 g a.i./a measured after 2 weeks Echinochloa crus-galli 70.0 %
Herbicidal activity against Schoenoplectiella juncoides at 50 g a.i./a applied at one-leaf stage by foliar application measured after 3 weeks Schoenoplectiella juncoides 50.0 %
Herbicidal activity against Oryza sativa (rice) at 50 g a.i./a applied at one-leaf stage by foliar application measured after 3 weeks Oryza sativa 99.0 %
Inhibition of Eleusine indica seed germination at 50 ppm after 5 days relative to control Eleusine indica 38.0 %
Inhibition of Eleusine indica seed germination at 100 ppm after 5 days relative to control Eleusine indica 41.0 %
Inhibition of Eleusine indica germination at 300 ppm after 5 days relative to control Eleusine indica 44.0 %
Inhibition of Lactuca sativa longifolia Lams (lettuce) seed germination at 50 ppm after 5 days relative to control Lactuca sativa 61.0 %
Inhibition of Lactuca sativa longifolia Lams (lettuce) seed germination at 100 ppm after 5 days relative to control Lactuca sativa 65.0 %
Inhibition of Lactuca sativa longifolia Lams (lettuce) seed germination at 300 ppm after 5 days relative to control Lactuca sativa 72.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2287373
PubChem 76316460