(R)-2-(8-METHOXY-3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YLAMINO)ETHYL 2-ACETAMIDO-3-MERCAPTOPROPANOATE

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Search structure


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	JNTNOIWOWNOVJX-ZDUSSCGKSA-N
Smiles	COc1cccc2C(=O)C(=C(NCCOC(=O)[C@H](CS)NC(=O)C)C(=O)c12)C
InChI	InChI=1S/C19H22N2O6S/c1-10-16(20-7-8-27-19(25)13(9-28)21-11(2)22)18(24)15-12(17(10)23)5-4-6-14(15)26-3/h4-6,13,20,28H,7-9H2,1-3H3,(H,21,22)/t13-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H22N2O6S
Molecular Weight	406.45
AlogP	0.89
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	149.59
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity	Reference
Toxicity in third instar larvae of Achaea janata assessed as mortality at 4 ug/insect measured after 4 to 28 days by topical bioassay	Achaea janata	20.0 %
Toxicity in third-instar larvae of tobacco caterpillar Spodoptera litura assessed as mortality at 4 ug/insect measured after 4 to 28 days by topical bioassay	Spodoptera litura	100.0 %
Antifeedant activity against third instar larvae of Achaea janata in compound treated fresh castor leaves assessed as consumption at 28 +/- 2 degC, relative humidity 65 +/- 5 measured after 6 to 24 hr	Achaea janata	500.0 microg/cm2
Antifeedant activity against third-instar larvae of tobacco caterpillar Spodoptera litura in compound treated fresh castor leaves assessed as consumption at 28 +/- 2 degC, relative humidity 65 +/- 5 measured after 6 to 24 hr	Spodoptera litura	500.0 microg/cm2

Cross References

Resources	Reference
ChEMBL	CHEMBL2251668
PubChem	44208521

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).