N-(1-(2-TERT-BUTYL-1,2-BIS(3,5-DIMETHYLBENZOYL)HYDRAZINYLTHIO)-3-((6-CHLOROPYRIDIN-3-YL)METHYL)IMIDAZOLIDIN-2-YLIDENE)NITRAMIDE


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	MPXKWANMINXQHM-BVNFUTIRSA-N
Smiles	Cc1cc(C)cc(c1)C(=O)N(SN2CCN(Cc3ccc(Cl)nc3)/C/2=N/[N+](=O)[O-])N(C(=O)c4cc(C)cc(C)c4)C(C)(C)C
InChI	InChI=1S/C31H36ClN7O4S/c1-20-12-21(2)15-25(14-20)28(40)37(31(5,6)7)38(29(41)26-16-22(3)13-23(4)17-26)44-36-11-10-35(30(36)34-39(42)43)19-24-8-9-27(32)33-18-24/h8-9,12-18H,10-11,19H2,1-7H3/b34-30-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H36ClN7O4S
Molecular Weight	638.18
AlogP	8.71
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	143.46
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	44.0

Assay Description	Organism	Bioactivity
Insecticidal activity against apterous adult stage of Aphis fabae (black bean aphids) in soybean tender shoots assessed as induction of premature, abnormal and lethal larva moult at 10 mg/l treated for 5 secs measured after 3 days by modified FAO dip test	Aphis fabae	None
Insecticidal activity against apterous adult stage of Aphis fabae (black bean aphids) in soybean tender shoots assessed as mortality at 200 mg/l treated for 5 secs measured after 2 hr by modified FAO dip test	Aphis fabae	None
Insecticidal activity against apterous adult stage of Aphis fabae ( black bean aphids) in soybean tender shoots assessed as death rate at 200 mg/l treated for 5 secs measured after 48 hr by modified FAO dip test	Aphis fabae	89.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 10 mg/l after 4 days	Mythimna separata	0.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 25 mg/l after 4 days	Mythimna separata	10.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 50 mg/l after 4 days	Mythimna separata	25.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 100 mg/l after 4 days	Mythimna separata	50.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 200 mg/l after 4 days	Mythimna separata	70.0 %
Larvicidal activity against fourth-instar larval stage of Mythimna separata (Oriental armyworm) in compound-pretreated corn leaves assessed as mortality at 500 mg/l after 4 days	Mythimna separata	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228428

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).