CARTAP

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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	IRUJZVNXZWPBMU-UHFFFAOYSA-N
Smiles	CN(C)C(CSC(=O)N)CSC(=O)N
InChI	InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C7H15N3O2S2
Molecular Weight	237.34
AlogP	0.72
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	140.01
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	14.0

Assay Description	Organism	Bioactivity	Reference
Resistance factor, ratio of LC50 for adult female Bemisia tabaci B-biotype NJ-Imi (sweet potato whitefly) (G30) to LC50 for adult female B-type Bemisia tabaci NJ	Bemisia tabaci	11.0
Insecticidal activity against adult female imidacloprid-resistant Bemisia tabaci B-biotype NJ-Imi (sweet potato whitefly) (G30) in cotton leaf discs assessed as mortality treated for 10 secs prior to adult infestation measured after 72 hr by leaf-dip bioassay	Bemisia tabaci	17.4 ug.mL-1
Insecticidal activity against adult female imidacloprid-susceptible Bemisia tabaci B-biotype NJ (sweet potato whitefly) in cotton leaf discs assessed as mortality treated for 10 secs prior to adult infestation measured after 72 hr by leaf-dip bioassay	Bemisia tabaci	1.55 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL1436987
PubChem	27159
SureChEMBL	SCHEMBL25918
ZINC	ZINC01532146

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).