CARFENTRAZONE-ETHYL


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	MLKCGVHIFJBRCD-UHFFFAOYSA-N
Smiles	CCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl
InChI	InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C15H14Cl2F3N3O3
Molecular Weight	412.19
AlogP	4.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	62.21
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Inhibition of Stellaria media protoporphyinogen oxidase assessed as herbicidal activity at 10 g/ha measured after 21 days after treatment under greenhouse by time-course analysis	Stellaria media	90.0 %
Inhibition of Veronica hederaefolia protoporphyrinogen oxidase by post-emergence herbicidal activity assay	Veronica hederifolia	1.0 gAi/ha
Inhibition of Viola arvensis protoporphyrinogen oxidase by post-emergence herbicidal activity assay	Viola arvensis	5.0 gAi/ha
Inhibition of Stellaria media protoporphyrinogen oxidase by post-emergence herbicidal activity assay	Stellaria media	10.0 gAi/ha
Inhibition of Tripleurospermum maritimum subsp. inodorum protoporphyrinogen oxidase by post-emergence herbicidal activity assay	Tripleurospermum maritimum subsp. inodorum	1.5 gAi/ha
Inhibition of Galium aparine protoporphyrinogen oxidase by post-emergence herbicidal activity assay	Galium aparine	1.5 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2145069
SureChEMBL	SCHEMBL38936

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).