N-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-5,5-DIMETHOXY-3-METHYLTETRAHYDROPYRIMIDIN-2(1H)-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	AORDYPONLWKTJU-FOWTUZBSSA-N
Smiles	COC1(CN(C)\C(=N/[N+](=O)[O-])\N(Cc2ccc(Cl)nc2)C1)OC
InChI	InChI=1S/C13H18ClN5O4/c1-17-8-13(22-2,23-3)9-18(12(17)16-19(20)21)7-10-4-5-11(14)15-6-10/h4-6H,7-9H2,1-3H3/b16-12+

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C13H18ClN5O4
Molecular Weight	343.77
AlogP	3.09
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	96.01
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Neuroblocking potency in Periplaneta americana (American cockroach) abdominal fifth and sixth ganglia assessed as neuroblocking concentration	Periplaneta americana	0.56 mM
Insecticidal activity against Periplaneta americana (American cockroach) administered through injection into abdomen measured 24 hr post compound injection	Periplaneta americana	0.36 umol
Insecticidal activity against Periplaneta americana (American cockroach) administered through injection into abdomen co-injceted with 50 ug piperonyl butoxide and 50 ug NIA 16388 measured 24 hr post compound injection	Periplaneta americana	0.36 umol
Insecticidal activity against Myzus persicae (green peach aphid) reared on compound pre-treated rice plants assessed as insect mortality rate at 0.16 ppm measured 7 days post compound treatment	Myzus persicae	30.0 %
Insecticidal activity against Myzus persicae (green peach aphid) reared on compound pre-treated rice plants assessed as insect mortality rate at 0.8 ppm measured 7 days post compound treatment	Myzus persicae	60.0 %
Insecticidal activity against Myzus persicae (green peach aphid) reared on compound pre-treated rice plants assessed as insect mortality rate at 4 ppm measured 7 days post compound treatment	Myzus persicae	90.0 %
Insecticidal activity against Myzus persicae (green peach aphid) reared on compound pre-treated rice plants assessed as insect mortality rate at 20 ppm measured 7 days post compound treatment	Myzus persicae	90.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269351

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).