2-ISOPROPYLAMINO-4-(3-PHENYL-1,2-OXAZOLE-5-METHYLAMINO)-6-METHYLTHIO-1,3,5-TRIAZINE

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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 NKPWQBIEGIZJLV-UHFFFAOYSA-N
Smiles CSc1nc(NCc2onc(c2)c3ccccc3)nc(NC(C)C)n1
InChI
InChI=1S/C17H20N6OS/c1-11(2)19-16-20-15(21-17(22-16)25-3)18-10-13-9-14(23-24-13)12-7-5-4-6-8-12/h4-9,11H,10H2,1-3H3,(H2,18,19,20,21,22)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H20N6OS
Molecular Weight 356.45
AlogP 4.46
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 114.06
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (wheat-curative) Puccinia triticina 100.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (wheat-preventative) Puccinia triticina 100.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (wheat-preventative) Blumeria graminis f. sp. tritici 70.0 %
Fungicidal activity against Plasmopara viticola assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (grapevine-preventative) Plasmopara viticola 0.0 %
Fungicidal activity against Phytophthora infestans assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (tomato-preventative) Phytophthora infestans 0.0 %
Fungicidal activity against Uromyces viciae-fabae assessed as inhibition of mycelia growth at 100 ppm Uromyces viciae-fabae None
Fungicidal activity against Phytophthora infestans assessed as inhibition of mycelia growth at 200 ppm Phytophthora infestans 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 Echinochloa crus-galli (barnyard grass) at 1.5 kg/ha postemergence treatment measured after 10 days by glasshouse test Echinochloa crus-galli 14.3 %
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 37.6 %
Herbicidal activity against Brassica napus (oilseed rape) at 1.5 kg/ha preemergence treatment measured after 10 days by glasshouse test Brassica napus 33.1 %
Phytotoxicity against Triticum aestivum (wheat) plant at 200 ppm Triticum aestivum None
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
Fungicidal activity against Alternaria solani assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (tomato-preventative) Alternaria solani 0.0 %
Fungicidal activity against Pyrenophora teres assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (barley-preventative) Pyrenophora teres 0.0 %
Fungicidal activity against Phaeosphaeria nodorum assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (wheat preventative) Phaeosphaeria nodorum 0.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (wheat-curative) Puccinia triticina 70.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (wheat-preventative) Puccinia triticina 0.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (wheat-preventative) Blumeria graminis f. sp. tritici 0.0 %
Fungicidal activity against Plasmopara viticola assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (grapevine-preventative) Plasmopara viticola 0.0 %
Fungicidal activity against Phytophthora infestans assessed as inhibition of disease development in compound treated leaf pieces at 20 ppm relative to untreated control (tomato-preventative) Phytophthora infestans 0.0 %
Fungicidal activity against Alternaria solani assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (tomato-preventative) Alternaria solani 0.0 %
Fungicidal activity against Pyrenophora teres assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (barley-preventative) Pyrenophora teres 0.0 %
Fungicidal activity against Phaeosphaeria nodorum assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat preventative) Phaeosphaeria nodorum 70.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat-curative) Puccinia triticina 100.0 %
Fungicidal activity against Puccinia triticina assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat-preventative) Puccinia triticina 70.0 %
Fungicidal activity against Blumeria graminis f. sp. tritici assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (wheat-preventative) Blumeria graminis f. sp. tritici 70.0 %
Fungicidal activity against Plasmopara viticola assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (grapevine-preventative) Plasmopara viticola 0.0 %
Fungicidal activity against Phytophthora infestans assessed as inhibition of disease development in compound treated leaf pieces at 60 ppm relative to untreated control (tomato-preventative) Phytophthora infestans 0.0 %
Fungicidal activity against Alternaria solani assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (tomato-preventative) Alternaria solani 0.0 %
Fungicidal activity against Pyrenophora teres assessed as inhibition of disease development in compound treated leaf pieces at 200 ppm relative to untreated control (barley-preventative) Pyrenophora teres 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2228794
PubChem 56654544
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