(+)-2'-HYDROXYETHYL-2-[4-[N-(6-CHLORO-3-PYRIDYL)METHYL-N-ETHYL]-AMINO-3-METHYL-5-NITRO-1,2,3,6-TETRAHYDROPYRIMIDIN-1-YL]-4-METHYLPENTANATE


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	XBNVEMNAYVHHAF-UHFFFAOYSA-N
Smiles	CCN(Cc1ccc(Cl)nc1)C2=C(CN(CN2C)C(CC(C)C)C(=O)OCCO)[N+](=O)[O-]
InChI	InChI=1S/C21H32ClN5O5/c1-5-25(12-16-6-7-19(22)23-11-16)20-18(27(30)31)13-26(14-24(20)4)17(10-15(2)3)21(29)32-9-8-28/h6-7,11,15,17,28H,5,8-10,12-14H2,1-4H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H32ClN5O5
Molecular Weight	469.96
AlogP	3.22
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	114.96
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Binding affinity to nicotinic acetylcholine receptor assessed as hydrogen bonding	None	None
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 25 degC after 72 hr	Myzus persicae	0.17 ug.mL-1
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 25 degC after 72 hr	Nilaparvata lugens	0.17 ug.mL-1
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 25 degC after 72 hr at 4 mg/L	Myzus persicae	100.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 25 degC after 72 hr at 20 mg/L	Myzus persicae	100.0 %
Insecticidal activity against Myzus persicae (green peach aphid) assessed as mortality at 25 degC after 72 hr at 100 mg/L	Myzus persicae	100.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 25 degC after 72 hr at 4 mg/L	Nilaparvata lugens	95.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 25 degC after 72 hr at 20 mg/L	Nilaparvata lugens	100.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 25 degC after 72 hr at 100 mg/L	Nilaparvata lugens	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2253199
PubChem	71469562

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).