METHYL 1-[1-(3,5-DICHLOROPHENYL)-1-METHYLETHYL]-4-FORMYL-2,3-DIHYDRO-2-OXO-3-PHENYL-1H-PYRROLE-3-CARBOXYLATE


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	KRUMCOBNKSUDTD-UHFFFAOYSA-N
Smiles	COC(=O)C1(C(=CN(C1=O)C(C)(C)c2cc(Cl)cc(Cl)c2)C=O)c3ccccc3
InChI	InChI=1S/C22H19Cl2NO4/c1-21(2,15-9-17(23)11-18(24)10-15)25-12-16(13-26)22(19(25)27,20(28)29-3)14-7-5-4-6-8-14/h4-13H,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H19Cl2NO4
Molecular Weight	432.3
AlogP	3.84
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	6.0
Polar Surface Area	63.68
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity
Post-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 1 g a.i/a treated at one-leaf stage measured after 3 weeks	Schoenoplectiella juncoides	50.1 %
Post-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 10 g a.i/a treated at one-leaf stage measured after 3 weeks	Schoenoplectiella juncoides	87.6 %
Pre-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 1 g a.i/a measured after 3 weeks	Schoenoplectiella juncoides	50.1 %
Pre-emergence herbicide activity against Schoenoplectiella juncoides under greenhouse condition at 10 g a.i/a measured after 3 weeks	Schoenoplectiella juncoides	100.0 %
Pre-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 1 g a.i/a measured after 3 weeks	Echinochloa oryzicola	100.0 %
Post-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 1 g a.i/a treated at one-leaf stage measured after 3 weeks	Echinochloa oryzicola	0.0 %
Post-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 10 g a.i/a treated at one-leaf stage measured after 3 weeks	Echinochloa oryzicola	87.6 %
Pre-emergence herbicide activity against Echinochloa oryzicola under greenhouse condition at 10 g a.i/a measured after 3 weeks	Echinochloa oryzicola	100.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2269254
PubChem	76330463

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).