2-((2,4-DIMETHYLPHENOXY)METHYL)-5-METHYL-7H-[1,3,4]THIADIAZOLO[3,2-A][1,3,5]TRIAZINE-7-THIONE

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Search structure


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	VFROIWSVGHKDGW-UHFFFAOYSA-N
Smiles	CC1=NC(=S)N=C2SC(=NN12)COc3ccc(C)cc3C
InChI	InChI=1S/C14H14N4OS2/c1-8-4-5-11(9(2)6-8)19-7-12-17-18-10(3)15-13(20)16-14(18)21-12/h4-6H,7H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H14N4OS2
Molecular Weight	318.42
AlogP	4.49
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	106.94
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	21.0

Assay Description	Organism	Bioactivity	Reference
Herbicidal activity against Setaria viridis (green foxtail) assessed as killing at 6 kg/ha by post-emergent activity assay	Setaria viridis	10.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as killing at 6 kg/ha by post-emergent activity assay	Abutilon theophrasti	20.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 6 kg/ha by post-emergent activity assay	Echinochloa crus-galli	40.0 %
Herbicidal activity against Sorghum halepense (Johnson grass) assessed as killing at 6 kg/ha by post-emergent activity assay	Sorghum halepense	60.0 %
Herbicidal activity against Triticum aestivum (wheat) assessed as killing at 6 kg/ha by post-emergent activity assay	Triticum aestivum	50.0 %
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 10 ppm measured after 96 hr by agar dilution method	Bipolaris oryzae	27.4 %
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 100 ppm measured after 96 hr by agar dilution method	Bipolaris oryzae	39.3 %
Antifungal activity against Bipolaris oryzae assessed as fungus colony inhibition at 1000 ppm measured after 96 hr by agar dilution method	Bipolaris oryzae	59.5 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 10 ppm measured after 96 hr by agar dilution method	Aspergillus niger	18.6 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 100 ppm measured after 96 hr by agar dilution method	Aspergillus niger	30.0 %
Antifungal activity against Aspergillus niger assessed as fungus colony inhibition at 1000 ppm measured after 96 hr by agar dilution method	Aspergillus niger	51.4 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288979
PubChem	76316565

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).