ACENAPHTHEN-5-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL N,N-DIMETHYLCARBAMATE


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	HLPIZFMHQWIZDK-UHFFFAOYSA-N
Smiles	CN(C)C(=O)OC(c1ccc2CCc3cccc1c23)c4cnccc4C(F)(F)F
InChI	InChI=1S/C22H19F3N2O2/c1-27(2)21(28)29-20(17-12-26-11-10-18(17)22(23,24)25)16-9-8-14-7-6-13-4-3-5-15(16)19(13)14/h3-5,8-12,20H,6-7H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H19F3N2O2
Molecular Weight	400.39
AlogP	4.72
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	42.43
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Binding affinity to Sorghum halepense (Johnson grass) CYP51 expressed in Escherichia coli by UV-visible spectrophotometry	Sorghum halepense	940.0 nM
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) planted at 3 cm depth measured after 20 to 25 days	Oryza sativa	2000.0 gAi/ha
Herbicidal activity against Schoenoplectiella juncoides under greenhouse condition compound treated at 0.5 leaf stage measured after 14 to 20 days	Schoenoplectiella juncoides	1000.0 gAi/ha
Herbicidal activity against Echinochloa oryzicola under greenhouse condition compound treated at 2.5 leaf stage measured after 14 to 20 days	Echinochloa oryzicola	500.0 gAi/ha
Herbicidal activity against Echinochloa oryzicola under greenhouse condition compound treated at emergence stage measured after 14 to 20 days	Echinochloa oryzicola	500.0 gAi/ha

Cross References

Resources	Reference
ChEMBL	CHEMBL2287980
PubChem	76323848

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).