1-(5-(4-METHOXYPHENYLAMINO)-2,2-DIMETHYL-1,3,4-THIADIAZOL-3(2H)-YL)-2-(M-TOLYLOXY)ETHANONE


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	GYRJWHPTPQSWHR-UHFFFAOYSA-N
Smiles	COc1ccc(NC2=NN(C(=O)COc3cccc(C)c3)C(C)(C)S2)cc1
InChI	InChI=1S/C20H23N3O3S/c1-14-6-5-7-17(12-14)26-13-18(24)23-20(2,3)27-19(22-23)21-15-8-10-16(25-4)11-9-15/h5-12H,13H2,1-4H3,(H,21,22)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H23N3O3S
Molecular Weight	385.48
AlogP	3.67
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	88.46
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Fungicidal activity against Bipolaris oryzae assessed as inhibition at 10 ppm measured after 96 hr by agar growth technique	Bipolaris oryzae	36.0 %
Fungicidal activity against Bipolaris oryzae assessed as inhibition at 100 ppm measured after 96 hr by agar growth technique	Bipolaris oryzae	54.0 %
Fungicidal activity against Bipolaris oryzae assessed as inhibition at 1000 ppm measured after 96 hr by agar growth technique	Bipolaris oryzae	65.0 %
Fungicidal activity against Aspergillus niger assessed as inhibition at 10 ppm measured after 96 hr by agar growth technique	Aspergillus niger	43.0 %
Fungicidal activity against Aspergillus niger assessed as inhibition at 100 ppm measured after 96 hr by agar growth technique	Aspergillus niger	58.0 %
Herbicidal activity against Setaria viridis (green foxtail) assessed as killing at 6 kg/ha by post-emergent activity assay	Setaria viridis	100.0 %
Fungicidal activity against Aspergillus niger assessed as inhibition at 1000 ppm measured after 96 hr by agar growth technique	Aspergillus niger	69.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as killing at 6 kg/ha by post-emergent activity assay	Abutilon theophrasti	100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as killing at 6 kg/ha by post-emergent activity assay	Echinochloa crus-galli	100.0 %
Herbicidal activity against Triticum aestivum (wheat) assessed as killing at 6 kg/ha by post-emergent activity assay	Triticum aestivum	10.0 %
Herbicidal activity against Sorghum halepense (Johnson grass) assessed as killing at 6 kg/ha by post-emergent activity assay	Sorghum halepense	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288314
PubChem	76327430

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).