N-(4-CHLOROPHENYL)-N-ISOPROPYL-5-METHYL-3-OXO-4-(PROP-2-YNYLTHIO)ISOXAZOLE-2(3H)-CARBOXAMIDE


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	JMTGLNCNDXNXMV-UHFFFAOYSA-N
Smiles	CC(C)N(C(=O)N1OC(=C(SCC#C)C1=O)C)c2ccc(Cl)cc2
InChI	InChI=1S/C17H17ClN2O3S/c1-5-10-24-15-12(4)23-20(16(15)21)17(22)19(11(2)3)14-8-6-13(18)7-9-14/h1,6-9,11H,10H2,2-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H17ClN2O3S
Molecular Weight	364.85
AlogP	4.17
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	4.0
Polar Surface Area	75.15
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 10 g/a after 3 weeks in greenhouse conditions	Oryza sativa	10.0 %
Pre-emergent herbicidal activity against Eleocharis kuroguwai assessed as growth inhibition at 10 g/a after 3 weeks in greenhouse conditions	Eleocharis kuroguwai	91.0 %
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition at 25 g/a after 3 weeks in greenhouse conditions	Oryza sativa	31.0 %
Pre-emergent herbicidal activity against Eleocharis kuroguwai assessed as growth inhibition at 25 g/a after 3 weeks in greenhouse conditions	Eleocharis kuroguwai	91.0 %
Pre-emergent herbicidal activity against Cyperus serotinus assessed as growth inhibition at 10 g/a after 3 weeks in greenhouse conditions	Cyperus serotinus	91.0 %
Pre-emergent herbicidal activity against Cyperus serotinus assessed as growth inhibition at 25 g/a after 3 weeks in greenhouse conditions	Cyperus serotinus	91.0 %
Pre-emergent herbicidal activity against Eleocharis acicularis assessed as growth inhibition at 25 g/a after 3 weeks in greenhouse conditions	Eleocharis acicularis	51.0 %
Pre-emergent herbicidal activity against Eleocharis acicularis assessed as growth inhibition at 10 g/a after 3 weeks in greenhouse conditions	Eleocharis acicularis	51.0 %
Pre-emergent herbicidal activity against Schoenoplectiella juncoides assessed as growth inhibition at 10 g/a after 3 weeks in greenhouse conditions	Schoenoplectiella juncoides	91.0 %
Pre-emergent herbicidal activity against Schoenoplectiella juncoides assessed as growth inhibition at 25 g/a after 3 weeks in greenhouse conditions	Schoenoplectiella juncoides	91.0 %
Pre-emergent herbicidal activity against Lindernia procumbens assessed as growth inhibition at 10 g/a after 3 weeks in greenhouse conditions	Lindernia procumbens	51.0 %
Pre-emergent herbicidal activity against Echinochloa oryzicola assessed as growth inhibition at 25 g/a after 3 weeks in greenhouse conditions	Echinochloa oryzicola	91.0 %
Pre-emergent herbicidal activity against Echinochloa oryzicola assessed as growth inhibition at 10 g/a after 3 weeks in greenhouse conditions	Echinochloa oryzicola	91.0 %
Pre-emergent herbicidal activity against Lindernia procumbens assessed as growth inhibition at 25 g/a after 3 weeks in greenhouse conditions	Lindernia procumbens	71.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269322
PubChem	10737535

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).