5-CHLORO-3-FLUORO-2-{4-[(R)-1-(5-BENZOYLTHIO-1,3,4-OXADIAZOL-2-YL)ETHOXY]PHENOXY}PYRIDINE


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	BLAPEWDVBZZTTJ-CYBMUJFWSA-N
Smiles	C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)c3oc(SC(=O)c4ccccc4)nn3
InChI	InChI=1S/C22H15ClFN3O4S/c1-13(19-26-27-22(31-19)32-21(28)14-5-3-2-4-6-14)29-16-7-9-17(10-8-16)30-20-18(24)11-15(23)12-25-20/h2-13H,1H3/t13-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H15ClFN3O4S
Molecular Weight	471.89
AlogP	5.8
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	8.0
Polar Surface Area	112.64
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	32.0

Assay Description	Organism	Bioactivity
Phytotoxicity against Triticum aestivum (wheat) plants assessed as crop damage at 125 g ai/ha measured after 3 weeks post compound treatment	Triticum aestivum	0.0 %
Phytotoxicity against Hordeum vulgare (barley) plants assessed as crop damage at 125 g ai/ha measured after 3 weeks post compound treatment	Hordeum vulgare	0.0 %
Post-emergence herbicidal activity against Sorghum halepense (Johnson grass) at 125 g ai/ha measured after 3 weeks post compound treatment	Sorghum halepense	40.0 %
Post-emergence herbicidal activity against Avena fatua at 125 g ai/ha measured after 3 weeks post compound treatment	Avena fatua	35.0 %
Post-emergence herbicidal activity against Echinochloa crus-galli (barnyard grass) at 125 g ai/ha measured after 3 weeks post compound treatment	Echinochloa crus-galli	55.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2272011
PubChem	76312552

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).