2-CYANO-2-METHOXYIMINO-N-(5, 5-DIMETHYL-4, 5-DIHYDROISOXAZOL-3-YL)ACETAMIDE

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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	REZQQFWQYGTCFP-WUXMJOGZSA-N
Smiles	CO\N=C(/C#N)\C(=O)NC1=NOC(C)(C)C1
InChI	InChI=1S/C9H12N4O3/c1-9(2)4-7(13-16-9)11-8(14)6(5-10)12-15-3/h4H2,1-3H3,(H,11,13,14)/b12-6+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C9H12N4O3
Molecular Weight	224.22
AlogP	-0.21
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	96.07
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	16.0

Assay Description	Organism	Bioactivity	Reference
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm at 22 +/- 2 degC, 98% RH measured after 10 days	Pseudoperonospora cubensis	70.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 31.3 ppm treated 24 hr after inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by curative assay	Pseudoperonospora cubensis	70.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 31.3 ppm treated 24 hr before inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by preventive assay	Pseudoperonospora cubensis	75.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm treated 24 hr before inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by preventive assay	Pseudoperonospora cubensis	70.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm treated 24 hr after inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by curative assay	Pseudoperonospora cubensis	50.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 2 ppm treated 24 hr after inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by curative assay	Pseudoperonospora cubensis	35.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm treated 24 hr after inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by curative assay	Pseudoperonospora cubensis	40.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 2 ppm treated 24 hr before inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by preventive assay	Pseudoperonospora cubensis	35.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm treated 24 hr before inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by preventive assay	Pseudoperonospora cubensis	45.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 31.3 ppm treated 24 hr before inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by preventive assay	Pseudoperonospora cubensis	85.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 31.3 ppm treated 24 hr after inoculation at 22 +/- 2 degC, 98% RH measured after 10 days by curative assay	Pseudoperonospora cubensis	75.0 %
Fungicidal activity against Pseudoperonospora cubensis in cucumber plant assessed as cucumber downy mildew disease control at 7.8 ppm at 22 +/- 2 degC, 98% RH measured after 10 days	Pseudoperonospora cubensis	70.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2288154
PubChem	76320202

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).