SID26661114


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	GFAAYWVYHVWZLU-UHFFFAOYSA-N
Smiles	CC(C)CCNC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NCCC(C)C
InChI	InChI=1S/C22H30ClN3O3S/c1-14(2)9-11-24-21(27)19-18(13-30-17-7-5-16(23)6-8-17)26-29-20(19)22(28)25-12-10-15(3)4/h5-8,14-15H,9-13H2,1-4H3,(H,24,27)(H,25,28)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H30ClN3O3S
Molecular Weight	452.01
AlogP	5.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	109.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	30.0

Assay Description	Organism	Bioactivity
Insecticidal activity against second-instar larval stage of Spodoptera exigua fed with artificial diet containing compound assessed as mortality at 50 ug/cm2 after 5 days by diet-based secondary assay	Spodoptera exigua	0.0 %
Insecticidal activity against second-instar larval stage of Helicoverpa zea (corn earworm) fed with artificial diet containing compound assessed as mortality after 5 days by diet-based secondary assay	Helicoverpa zea	None
Insecticidal activity against larvae of Aedes aegypti assessed as mortality after 3 days by high-throughput screening assay	Aedes aegypti	None
Insecticidal activity against larvae of Spodoptera exigua fed with artificial diet containing compound assessed as mortality after 6 days by high-throughput screening assay	Spodoptera exigua	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL1728708
PubChem	16682171

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).