FLURIDONE


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	IBMFYIVDYOTODR-UHFFFAOYSA-N
Smiles	FC(F)(F)c1cccc(c1)C2=CNC=C(C2=O)c3ccccc3
InChI	InChI=1S/C18H12F3NO/c19-18(20,21)14-8-4-7-13(9-14)16-11-22-10-15(17(16)23)12-5-2-1-3-6-12/h1-11H,(H,22,23)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H12F3NO
Molecular Weight	315.29
AlogP	3.25
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	29.1
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Inhibition of colored carotenoid formation in transgenic Nicotiana tabacum (tobacco) ET4-208	Nicotiana tabacum	12000.0 nM
Inhibition of colored carotenoid formation in Nicotiana tabacum (tobacco)	Nicotiana tabacum	23.0 nM
Resistance factor, ratio of I50 for Pantoea ananatis NFZ42 phytoene desaturase mutant to I50 for wild-type Erwinia uredovora phytoene desaturase by cell-free assay	Pantoea ananatis	1.0
Resistance factor, ratio of I50 for Pantoea ananatis NFZ20 phytoene desaturase mutant to I50 for wild-type Erwinia uredovora phytoene desaturase by cell-free assay	Pantoea ananatis	8.0
Resistance factor, ratio of I50 for Pantoea ananatis NFZ42 phytoene desaturase mutant to I50 for wild-type Erwinia uredovora phytoene desaturase by cellular assay	Pantoea ananatis	0.5
Resistance factor, ratio of I50 for Pantoea ananatis NFZ20 phytoene desaturase mutant to I50 for wild-type Erwinia uredovora phytoene desaturase by cellular assay	Pantoea ananatis	8.0
Resistance factor, ratio of I50 for Pantoea ananatis NFZ4 phytoene desaturase mutant to I50 for wild-type Erwinia uredovora phytoene desaturase by cellular assay	Pantoea ananatis	4.0

Cross References

Resources	Reference
ChEMBL	CHEMBL2286104
PubChem	23345745
SureChEMBL	SCHEMBL11181483

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).