3-((4-CHLORO-3-METHYLPHENOXY)METHYL)-4-((5-(2,4-DICHLOROPHENYL)FURAN-2-YL)METHYLENEAMINO)-1H-1,2,4-TRIAZOLE-5(4H)-THIONE


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	IKEJHGLLMOYVBB-KIBLKLHPSA-N
Smiles	Cc1cc(OCC2=NNC(=S)N2\N=C\c3oc(cc3)c4ccc(Cl)cc4Cl)ccc1Cl
InChI	InChI=1S/C21H15Cl3N4O2S/c1-12-8-14(3-6-17(12)23)29-11-20-26-27-21(31)28(20)25-10-15-4-7-19(30-15)16-5-2-13(22)9-18(16)24/h2-10H,11H2,1H3,(H,27,31)/b25-10+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H15Cl3N4O2S
Molecular Weight	493.79
AlogP	7.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	94.45
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Parthenium hysterophorus assessed as reduction of seed germination at 1000 ppm after 5 to 25 days by pot test	Parthenium hysterophorus	None
Post-emergence herbicidal activity against Euphorbia hirta assessed as reduction of seed germination at 1000 ppm after 5 to 25 days by pot test	Euphorbia hirta	None
Post-emergence herbicidal activity against Amaranthus viridis assessed as reduction of seed germination at 1000 ppm after 5 to 25 days by pot test	Amaranthus viridis	None
Post-emergence herbicidal activity against Cynodon dactylon assessed as reduction of seed germination at 1000 ppm after 5 to 25 days by pot test	Cynodon dactylon	None
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as reduction of seed germination at 1000 ppm after 5 to 25 days by pot test	Digitaria sanguinalis	None
Pre-emergence herbicidal activity against Amaranthus viridis assessed as reduction of seed germination at 1000 ppm after 7 to 21 days by pot test	Amaranthus viridis	None
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as reduction of seed germination at 1000 ppm after 7 to 21 days by pot test	Digitaria sanguinalis	None
Antifungal activity against Alternaria solani assessed as fungal growth (Rvb = 52 mm)	Alternaria solani	56.0 mm
Antifungal activity against Plasmopara viticola assessed as infection (Rvb = 100%)	Plasmopara viticola	100.0 mm
Antifungal activity against Fusarium sp. assessed as fungal growth (Rvb = 77 mm)	Fusarium sp.	76.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2288588
PubChem	10505337

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).

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).