(R)-4-((R)-1-OXO-1-(PROP-2-YNYLOXY)PROPAN-2-YLOXY)PHENYL 2-(4-(3,5-DICHLOROPYRIDIN-2-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	MGNYGTZBEJPBKG-IAGOWNOFSA-N
Smiles	C[C@@H](Oc1ccc(OC(=O)[C@@H](C)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1)C(=O)OCC#C
InChI	InChI=1S/C26H21Cl2NO7/c1-4-13-32-25(30)16(2)33-19-7-11-22(12-8-19)36-26(31)17(3)34-20-5-9-21(10-6-20)35-24-23(28)14-18(27)15-29-24/h1,5-12,14-17H,13H2,2-3H3/t16-,17-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H21Cl2NO7
Molecular Weight	530.35
AlogP	7.23
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	12.0
Polar Surface Area	93.18
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	36.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Avena fatua assessed as growth inhibition at 125 g/ha after 3 weeks relative to control	Avena fatua	50.0 %
Herbicidal activity against Alopecurus myosuroides assessed as growth inhibition at 125 g/ha after 3 weeks relative to control	Alopecurus myosuroides	60.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 125 g/ha after 3 weeks relative to control	Echinochloa crus-galli	53.0 %
Phytotoxicity against Triticum aestivum (wheat) assessed as growth inhibition at 125 g/ha after 3 weeks relative to control	Triticum aestivum	0.0 %
Phytoxicity against Hordeum vulgare (barley) assessed as growth inhibition at 125 g/ha after 3 weeks relative to control	Hordeum vulgare	5.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2286505
PubChem	76323743

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).