RAC-5-[2-{4-(3,4-DICHLOROPHENYL)-2,3-DIAZA-1,3PENTADIENYL}-ALPHA-METHOXYBENZYL]-3-METHYLISOXAZOLE


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	DTPAKZKQFFMMND-OEIKEGJISA-N
Smiles	COC(c1onc(C)c1)c2ccccc2\C=N\N=C(/C)\c3ccc(Cl)c(Cl)c3
InChI	InChI=1S/C21H19Cl2N3O2/c1-13-10-20(28-26-13)21(27-3)17-7-5-4-6-16(17)12-24-25-14(2)15-8-9-18(22)19(23)11-15/h4-12,21H,1-3H3/b24-12+,25-14+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H19Cl2N3O2
Molecular Weight	416.3
AlogP	5.14
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	59.98
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Insecticidal activity against Myzus persicae (green peach aphid) nymphs fed with chinese cabbage leaf assessed as mortality at 15.6 ppm applied through spraying measured after 48 hr	Myzus persicae	0.0 %
Insecticidal activity against Myzus persicae (green peach aphid) nymphs fed with Chinese cabbage leaf assessed as mortality at 62.5 ppm applied through spraying measured after 48 hr	Myzus persicae	3.0 %
Insecticidal activity against Myzus persicae (green peach aphid) nymphs fed with Chinese cabbage leaf assessed as mortality at 250 ppm applied through spraying measured after 48 hr	Myzus persicae	3.0 %
Curative fungicidal activity against Pseudoperonospora cubensis infected cucumber leaves at 7.8 ppm after by foliar application method	Pseudoperonospora cubensis	100.0 %
Curative fungicidal activity against Pseudoperonospora cubensis infected cucumber leaves at 31.3 ppm after by foliar application method	Pseudoperonospora cubensis	100.0 %
Preventive fungicidal activity against Pseudoperonospora cubensis infected cucumber leaves at 31.3 ppm after by foliar application method	Pseudoperonospora cubensis	70.0 %
Preventive fungicidal activity against Pseudoperonospora cubensis infected cucumber leaves at 7.8 ppm after by foliar application method	Pseudoperonospora cubensis	30.0 %
Curative fungicidal activity against Podosphaera fuliginea infected cucumber leaves at 31.3 ppm after by foliar application method	Podosphaera fuliginea	70.0 %
Curative fungicidal activity against Podosphaera fuliginea infected cucumber leaves at 7.8 ppm after by foliar application method	Podosphaera fuliginea	30.0 %
Preventive fungicidal activity against Podosphaera fuliginea infected cucumber leaves at 31.3 ppm after by foliar application method	Podosphaera fuliginea	100.0 %
Preventive fungicidal activity against Podosphaera fuliginea infected cucumber leaves at 7.8 ppm after by foliar application method	Podosphaera fuliginea	100.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality	Myzus persicae	53.0 ppm
Fungicidal activity against Pseudoperonospora cubensis	Pseudoperonospora cubensis	32.0 ppm
Fungicidal activity against Podosphaera fuliginea	Podosphaera fuliginea	2.0 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2286149
PubChem	76309135

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).