NAPHTHALEN-1-YL[4-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL IMIDAZOL-1-YLCARBOXYLATE


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	XRASZTOQYUIVKJ-UHFFFAOYSA-N
Smiles	FC(F)(F)c1ccncc1C(OC(=O)n2ccnc2)c3cccc4ccccc34
InChI	InChI=1S/C21H14F3N3O2/c22-21(23,24)18-8-9-25-12-17(18)19(29-20(28)27-11-10-26-13-27)16-7-3-5-14-4-1-2-6-15(14)16/h1-13,19H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H14F3N3O2
Molecular Weight	397.35
AlogP	4.25
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	57.01
Molecular species	NEUTRAL
Aromatic Rings	4.0
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	3400.0 nM
Phytotoxicity against Oryza sativa cv. Kinuhikari (rice) planted at 3 cm depth measured after 20 to 25 days	Oryza sativa	None
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	None
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	CHEMBL2287976
PubChem	76331079

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).