AMETRYNE

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UNII 1SPQ95183Y
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 RQVYBGPQFYCBGX-UHFFFAOYSA-N
Smiles CCNc1nc(NC(C)C)nc(SC)n1
InChI
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H17N5S
Molecular Weight 227.33
AlogP 2.74
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 88.03
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Phytophthora infestans assessed as inhibition of mycelia growth at 200 ppm Phytophthora infestans None
Fungicidal activity against Zymoseptoria tritici assessed as inhibition of mycelia growth at 100 ppm Zymoseptoria tritici None
Fungicidal activity against Fusarium graminearum assessed as inhibition of mycelia growth at 2 ppm Fusarium graminearum None
Fungicidal activity against Alternaria solani assessed as inhibition of mycelia growth at 2 ppm Alternaria solani None
Fungicidal activity against Pythium dissimile assessed as inhibition of mycelia growth at 2 ppm Pythium dissimile None
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Digitaria sanguinalis 90.0 %
Herbicidal activity against Stellaria media assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Stellaria media 90.0 %
Herbicidal activity against Lolium perenne (perennial ryegrass) assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Lolium perenne 90.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1 kg/ha preemergence treatment by glasshouse test Amaranthus retroflexus 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Digitaria sanguinalis 100.0 %
Herbicidal activity against Stellaria media assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Stellaria media 100.0 %
Herbicidal activity against Lolium perenne (perennial ryegrass) assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Lolium perenne 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 1 kg/ha postemergence treatment by glasshouse test Amaranthus retroflexus 100.0 %
Herbicidal activity against Poa annua assessed as growth inhibition at 32 ppm by 96-well plate test Poa annua 0.0 %
Herbicidal activity against Arabidopsis thaliana assessed as growth inhibition at 10 ppm by 96-well plate test Arabidopsis thaliana 99.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 1.5 kg/ha postemergence treatment measured after 10 days by glasshouse test Echinochloa crus-galli 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha postemergence treatment measured after 10 days by glasshouse test Brassica napus 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) at 1.5 kg/ha preemergence treatment measured after 10 days by glasshouse test Echinochloa crus-galli 100.0 %
Herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha preemergence treatment measured after 10 days by glasshouse test Brassica napus 100.0 %
Insecticidal activity against Plutella xylostella (diamondback moth) assessed as mortality at 1000 ppm by artificial diet assay Plutella xylostella None
Insecticidal activity against Lepidoptera Heliothis virescens (tobacco budworm) assessed as mortality at 1000 ppm by leaf-disk assay Heliothis virescens None
Insecticidal activity against Aphididae (aphids) assessed as mortality at 1000 ppm by leaf-disk assay Aphididae None
Drug degradation in Aspergillus niger van Tieghem grown on sucrose-containing Czapek-Dox medium at 100 ppm after 7 days Aspergillus niger None

Cross References

Resources Reference
ChEMBL CHEMBL1235774
FDA SRS 1SPQ95183Y
PDB RYN
PubChem 13263
SureChEMBL SCHEMBL65196
ZINC ZINC00085378
CONTENTS