N-(4-CHLORO-2-FLUORO-5-PROPARGYLOXYPHENYL)-3,4,5,6-TETRAHYDROISOPTHALIMIDE


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	HCGNYLIHUYAKLR-SILNSSARSA-N
Smiles	Fc1cc(Cl)c(OCC#C)cc1\N=C\2/OC(=O)C3=C2CCCC3
InChI	InChI=1S/C17H13ClFNO3/c1-2-7-22-15-9-14(13(19)8-12(15)18)20-16-10-5-3-4-6-11(10)17(21)23-16/h1,8-9H,3-7H2/b20-16-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H13ClFNO3
Molecular Weight	333.74
AlogP	5.57
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	47.89
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Drug hydrolysis in culture medium of Echinochloa esculenta assessed as compound degradation measured at zero period in culture experiment by HPLC method	Echinochloa esculenta	32.0 %
Half life in culture medium of Echinochloa esculenta after 7 days by HPLC method	Echinochloa esculenta	14.4 hr
Drug metabolism in culture medium of Echinochloa esculenta assessed as 3,4,5,6-tetrahydro-phthalic acid levels after 7 days by HPLC method	Echinochloa esculenta	12.4 %
Drug metabolism in culture medium of Echinochloa esculenta assessed as corresponding aniline levels after 7 days by HPLC method	Echinochloa esculenta	12.4 %
Drug metabolism in culture medium of Echinochloa esculenta assessed as amide-acid levels after 7 days by HPLC method	Echinochloa esculenta	79.2 %
Drug metabolism in culture medium of Echinochloa esculenta assessed as imide levels after 7 days by HPLC method	Echinochloa esculenta	8.4 %
Drug metabolism in culture medium of Echinochloa esculenta assessed as isoimide levels after 7 days by HPLC method	Echinochloa esculenta	0.0 %
Herbicidal activity against Echinochloa esculenta assessed as inhibition of root growth	Echinochloa esculenta	2.82 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2271024

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).