N-[3-(2,4-DICHLOROPHENYL)-5-METHYLISOXAZOL-4-YLCARBONYL]-N'-(4-HYDROXY-6-METHYLPYRIMIDIN-2-YL)THIOUREA


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	ASROKEDKNHBQMV-UHFFFAOYSA-N
Smiles	Cc1cc(O)nc(NC(=S)NC(=O)c2c(C)onc2c3ccc(Cl)cc3Cl)n1
InChI	InChI=1S/C17H13Cl2N5O3S/c1-7-5-12(25)21-16(20-7)23-17(28)22-15(26)13-8(2)27-24-14(13)10-4-3-9(18)6-11(10)19/h3-6H,1-2H3,(H3,20,21,22,23,25,26,28)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H13Cl2N5O3S
Molecular Weight	438.29
AlogP	4.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	145.26
Molecular species	ZWITTERION
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Chenopodium ficifolium germinated seed assessed as growth inhibition at 10 mg/L after 72 hr by culture dish method	Chenopodium ficifolium	-5.86 %
Phytotoxicity against Chenopodium ficifolium germinated seed assessed as growth inhibition at 100 mg/L after 72 hr by culture dish method	Chenopodium ficifolium	46.7 %
Phytotoxicity against Brassica napus (oilseed rape) germinated seed assessed as growth inhibition at 10 mg/L after 72 hr by culture dish method	Brassica napus	6.7 %
Phytotoxicity against Brassica napus (oilseed rape) germinated seed assessed as growth inhibition at 100 mg/L after 72 hr by culture dish method	Brassica napus	52.3 %
Phytotoxicity against Digitaria ciliaris germinated seed assessed as growth inhibition at 10 mg/L after 72 hr by culture dish method	Digitaria ciliaris	-6.24 %
Phytotoxicity against Digitaria ciliaris germinated seed assessed as growth inhibition at 100 mg/L after 72 hr by culture dish method	Digitaria ciliaris	49.3 %
Phytotoxicity against Echinochloa crus-galli (barnyard grass) germinated seed assessed as growth inhibition at 10 mg/L after 72 hr by culture dish method	Echinochloa crus-galli	-9.78 %
Phytotoxicity against Echinochloa crus-galli (barnyard grass) germinated seed assessed as growth inhibition at 100 mg/L after 72 hr by culture dish method	Echinochloa crus-galli	46.8 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272926
PubChem	76327050

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).