3-(4-(4-NITROPHENOXY)BUTOXY)PHENYL METHYLCARBAMATE


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	WDNHKZOQGLRCKP-UHFFFAOYSA-N
Smiles	CNC(=O)Oc1cccc(OCCCCOc2ccc(cc2)[N+](=O)[O-])c1
InChI	InChI=1S/C18H20N2O6/c1-19-18(21)26-17-6-4-5-16(13-17)25-12-3-2-11-24-15-9-7-14(8-10-15)20(22)23/h4-10,13H,2-3,11-12H2,1H3,(H,19,21)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H20N2O6
Molecular Weight	360.36
AlogP	3.75
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	102.6
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
In vivo insecticidal activity against apterous adult stage of Lipaphis erysimi (mustard aphids) in chinese cabbage leaves assessed as mortality at 300 mg/l at 25 degC treated for 10 secs measured after 24 hr	Lipaphis erysimi	92.0 %
Ratio of MT IC50 to compound IC50 for AChE in Musca domestica (house fly) brain	Musca domestica	3.0
Ratio of MH IC50 to compound IC50 for AChE in Musca domestica (house fly) brain	Musca domestica	17.0
Dual-site binding inhibition of AChE in Musca domestica (house fly) brain	Musca domestica	46000.0 nM
Dual-site binding inhibition of AChE in Musca domestica (house fly) brain at 100 mg/l	Musca domestica	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2230095
PubChem	50923923

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).