ETHYL N-[(N-BENZOYLOXYCARBONYL-HEPTADECYLAMINO)SULFENYL]-2-(4-PHENOXYPHENOXY)ETHYL CARBAMATE


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	UHDFJELQOXNCTK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCN(SN(CCOc1ccc(Oc2ccccc2)cc1)C(=O)OCC)C(=O)OCc3ccccc3
InChI	InChI=1S/C42H60N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-43(42(46)49-36-37-25-20-18-21-26-37)51-44(41(45)47-4-2)34-35-48-38-29-31-40(32-30-38)50-39-27-22-19-23-28-39/h18-23,25-32H,3-17,24,33-36H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C42H60N2O6S
Molecular Weight	721.0
AlogP	13.22
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	29.0
Polar Surface Area	102.84
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	51.0

Assay Description	Organism	Bioactivity	Reference
Juvenile hormone mimicking activity against adult Sitophilus oryzae (rice weevil) infested wheat kernels assessed as suppression of progeny development at 1 ppm applied through diet for 21 days measured after 9 weeks	Sitophilus oryzae	None
Juvenile hormone mimicking activity against fifth-instar larval stage of Pieris brassicae reared on cabbage plants assessed as morphogenetic changes measured per larvae applied topically to dorsal surface of larvae measured post pupal ecdysis	Pieris brassicae	6.4 ng

Cross References

Resources	Reference
ChEMBL	CHEMBL2268821
PubChem	76319572

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).