ETHYL 2-(7-FLUORO-6-(5-NITRO-1,3-DIOXOISOINDOLIN-2-YL)-3-OXO-2H-BENZO[B][1,4]OXAZIN-4(3H)-YL)PROPANOATE


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	GMSGVBIVVSWHED-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)N1C(=O)COc2cc(F)c(cc12)N3C(=O)c4ccc(cc4C3=O)[N+](=O)[O-]
InChI	InChI=1S/C21H16FN3O8/c1-3-32-21(29)10(2)23-16-8-15(14(22)7-17(16)33-9-18(23)26)24-19(27)12-5-4-11(25(30)31)6-13(12)20(24)28/h4-8,10H,3,9H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H16FN3O8
Molecular Weight	457.37
AlogP	2.07
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	139.04
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity
Post-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 75 g.a.i./ha applied at one-leaf stage measured after 15 days	Setaria viridis	50.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 75 g.a.i./ha applied at one-leaf stage measured after 15 days	Echinochloa crus-galli	50.0 %
Post-emergence herbicidal activity against Amaranthus ascendens assessed as growth inhibition at 75 g.a.i./ha applied at two-leaf stage measured after 15 days	Amaranthus	50.0 %
Post-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 g.a.i./ha applied at one-leaf stage measured after 15 days	Digitaria sanguinalis	50.0 %
Post-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 75 g.a.i./ha applied at two-leaf stage measured after 15 days	Chenopodium album	50.0 %
Post-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 75 g.a.i./ha applied at two-leaf stage measured after 15 days	Abutilon theophrasti	50.0 %
Pre-emergence herbicidal activity against Setaria viridis (green foxtail) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days	Setaria viridis	50.0 %
Pre-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days	Echinochloa crus-galli	50.0 %
Pre-emergence herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days	Digitaria sanguinalis	50.0 %
Pre-emergence herbicidal activity against Amaranthus ascendens assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days	Amaranthus	50.0 %
Pre-emergence herbicidal activity against Chenopodium album assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days	Chenopodium album	50.0 %
Pre-emergence herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as growth inhibition at 75 g.a.i./ha applied 24 hr after seeds were sown measured after 15 days	Abutilon theophrasti	50.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2230183
PubChem	44477594

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).