RAC-ETHYL 2-(4-(7-CHLOROISOQUINOLIN-3-YLOXY)PHENOXY)PROPANOATE


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	UVNOLKGQXQNIAN-UHFFFAOYSA-N
Smiles	CCOC(=O)C(C)Oc1ccc(Oc2cc3ccc(Cl)cc3cn2)cc1
InChI	InChI=1S/C20H18ClNO4/c1-3-24-20(23)13(2)25-17-6-8-18(9-7-17)26-19-11-14-4-5-16(21)10-15(14)12-22-19/h4-13H,3H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H18ClNO4
Molecular Weight	371.81
AlogP	4.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	57.65
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Assay Description	Organism	Bioactivity
Post-emergent herbicidal activity against Echinochloa crus-galli (barnyard grass) at 500 g/ha measured after 13 days under green house conditions	Echinochloa crus-galli	100.0 %
Post-emergent herbicidal activity against Setaria viridis (green foxtail) at <2 g/ha measured after 13 days under green house conditions	Setaria viridis	None
Post-emergent herbicidal activity against Sorghum halepense (Johnson grass) at <2 g/ha measured after 13 days under green house conditions	Sorghum halepense	None
Post-emergent herbicidal activity against Setaria viridis (green foxtail) at 500 g/ha measured after 13 days under green house conditions	Setaria viridis	85.0 %
Post-emergent herbicidal activity against Sorghum halepense (Johnson grass) at 500 g/ha measured after 13 days under green house conditions	Sorghum halepense	100.0 %
Post-emergent herbicidal activity against Avena fatua at <2 g/ha measured after 13 days under green house conditions	Avena fatua	None
Post-emergent herbicidal activity against Avena fatua at 500 g/ha measured after 13 days under green house conditions	Avena fatua	85.0 %
Phytotoxicity against Triticum aestivum (wheat) at two to four-leaf growth stage at <2 g/ha measured after 13 days under green house conditions	Triticum aestivum	None
Phytotoxicity against Triticum aestivum (wheat) plant at two to four-leaf growth stage at 500 g/ha measured after 13 days under green house conditions	Triticum aestivum	85.0 %
Phytotoxicity against Oryza sativa (rice) plant at two to four-leaf growth stage at <2 g/ha measured after 13 days under green house conditions	Oryza sativa	None
Phytotoxicity against Oryza sativa (rice) plant at two to four-leaf growth stage at 500 g/ha measured after 13 days under green house conditions	Oryza sativa	70.0 %
Phytotoxicity against Zea mays (maize) plant at two to four-leaf growth stage at <2 g/ha measured after 13 days under green house conditions	Zea mays	None
Phytotoxicity against Zea mays (maize) plant at two to four-leaf growth stage at 500 g/ha measured after 13 days under green house conditions	Zea mays	70.0 %
Post-emergent herbicidal activity against Echinochloa crus-galli (barnyard grass) at <2 g/ha measured after 13 days under green house conditions	Echinochloa crus-galli	None

Cross References

Resources	Reference
ChEMBL	CHEMBL287040
PubChem	20484883
SureChEMBL	SCHEMBL10978793

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).