(S)-4-CHLORO-N-((2-(6-CHLOROPYRIDIN-2-YL)OXIRAN-2-YL)METHYL)-N,3-DIMETHYLBENZENESULFONAMIDE


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	LJDNDBWDAGFFER-MRXNPFEDSA-N
Smiles	CN(C[C@@]1(CO1)c2cccc(Cl)n2)S(=O)(=O)c3ccc(Cl)c(C)c3
InChI	InChI=1S/C16H16Cl2N2O3S/c1-11-8-12(6-7-13(11)17)24(21,22)20(2)9-16(10-23-16)14-4-3-5-15(18)19-14/h3-8H,9-10H2,1-2H3/t16-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H16Cl2N2O3S
Molecular Weight	387.28
AlogP	3.41
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	71.18
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Toxicity in two-leaf stage Oryza sativa (rice) plants exposed to compound 3 days post transplantation assessed as phytotoxicity scores at 0.5 kg ai/ha measured 2 weeks post compound treatment	Oryza sativa	1.0
Toxicity in direct seeded Oryza sativa (rice) plants assessed as phytotoxicity scores at 0.5 kg ai/ha measured 2 weeks post compound treatment	Oryza sativa	10.0
Herbicidal activity against Cyperus serotinus exposed to compound at 1.5 to 2 leaf stage assessed as herbicidal rate scores at 0.5 kg ai/ha measured 2 weeks post compound treatment by pot test	Cyperus serotinus	10.0
Herbicidal activity against Schoenoplectiella juncoides exposed to compound at 1.5 to two-leaf stage assessed as herbicidal rate scores at 0.5 kg ai/ha measured 2 weeks post compound treatment by pot test	Schoenoplectiella juncoides	7.0
Herbicidal activity against Rotala indica exposed to compound at 1.5 to 2 leaf stage assessed as herbicidal rate scores at 0.5 kg ai/ha measured 2 weeks post compound treatment by pot test	Rotala indica	10.0
Herbicidal activity against Echinochloa oryzicola exposed to compound at 1.5 to two-leaf stage assessed as herbicidal rate scores at 0.5 kg ai/ha measured 2 weeks post compound treatment by pot test	Echinochloa oryzicola	10.0
Herbicidal activity against germinated Echinochloa oryzicola assessed as inhibition of above-ground shoot length growth after 7 days post compound treatment by petri dish test	Echinochloa oryzicola	0.035 ppm

Cross References

Resources	Reference
ChEMBL	CHEMBL2270653
PubChem	76330545

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).