ETHYL 4-(2-(6-METHYLPYRIDIN-3-YLOXY)BUTOXY)BENZOATE


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	JHCYJYNSSVBFDD-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(OCC(CC)Oc2ccc(C)nc2)cc1
InChI	InChI=1S/C19H23NO4/c1-4-16(24-18-9-6-14(3)20-12-18)13-23-17-10-7-15(8-11-17)19(21)22-5-2/h6-12,16H,4-5,13H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H23NO4
Molecular Weight	329.39
AlogP	3.68
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	9.0
Polar Surface Area	57.65
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	24.0

Assay Description	Organism	Bioactivity
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as blackening of cuticle measured after third ecdysis	Bombyx mori	None
Anti-juvenile activity against newly molted fourth-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis in presence of 20-hydroxyecdysone	Bombyx mori	84.0 %
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis in presence of 20-hydroxyecdysone	Bombyx mori	90.0 %
Anti-juvenile activity against newly molted fourth-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis in presence of juvenile hormone agonist methoprene	Bombyx mori	0.0 %
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis in presence of juvenile hormone agonist methoprene	Bombyx mori	0.0 %
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious pupation at 1 to 100 ug/larva	Bombyx mori	None
Anti-juvenile activity against newly molted fourth-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious pupation	Bombyx mori	None
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis at 100 ug/larva relative to control	Bombyx mori	83.0 %
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis at 10 ug/larva relative to control	Bombyx mori	40.0 %
Anti-juvenile activity against newly molted third-instar larval stage of Bombyx mori Shunrei x shougetsu reared on artificial diet assessed as induction of precocious metamorphosis at 1 ug/larva relative to control	Bombyx mori	0.0 %
Induction of precocious metamorphosis in Bombyx mori	Bombyx mori	None

Cross References

Resources	Reference
ChEMBL	CHEMBL2268774
PubChem	71372574

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).