N-[[3-[(2-CHLORO-6-METHYL-PHENYL)METHYL]-2-FURYL]OXY-(DIETHYLAMINO)PHOSPHORYL]-N-ETHYL-ETHANAMINE


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	QYSSDTZWMVLZIA-UHFFFAOYSA-N
Smiles	CCN(CC)P(=O)(Oc1occc1Cc2c(C)cccc2Cl)N(CC)CC
InChI	InChI=1S/C20H30ClN2O3P/c1-6-22(7-2)27(24,23(8-3)9-4)26-20-17(13-14-25-20)15-18-16(5)11-10-12-19(18)21/h10-14H,6-9,15H2,1-5H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H30ClN2O3P
Molecular Weight	412.89
AlogP	4.65
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	10.0
Polar Surface Area	55.73
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr	Plutella xylostella	37.5 %
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr	Plutella xylostella	20.0 %
Insecticidal activity against second-instar larvae of Plutella xylostella (diamondback moth) assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr	Plutella xylostella	5.3 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr	Diaphania hyalinata	20.0 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr	Diaphania hyalinata	20.0 %
Insecticidal activity against second-instar larvae of Diaphania hyalinata assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr	Diaphania hyalinata	20.0 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 72 hr	Ascia monuste	20.0 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 48 hr	Ascia monuste	15.0 %
Insecticidal activity against second-instar larvae of Ascia monuste assessed as mortality at compound administered topically at 1 ug/mg insect measured after 24 hr	Ascia monuste	5.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2270541
PubChem	76308745

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).