3-(ALLYLOXY)-2-(4-BROMO-2-FLUORO-5-HYDROXYPHENYL)-2,3,4,5,6,7-HEXAHYDRO-1H-ISOINDOL-1-ONE


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	CKWHNDPTTWRRCM-UHFFFAOYSA-N
Smiles	Oc1cc(N2C(OCC=C)C3=C(CCCC3)C2=O)c(F)cc1Br
InChI	InChI=1S/C17H17BrFNO3/c1-2-7-23-17-11-6-4-3-5-10(11)16(22)20(17)14-9-15(21)12(18)8-13(14)19/h2,8-9,17,21H,1,3-7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C17H17BrFNO3
Molecular Weight	382.22
AlogP	4.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.77
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Eclipta prostrata assessed as growth inhibition at 150 g ai/ha using post-emergence protocol under greenhouse conditions measured 15 days after compound treatment	Eclipta prostrata	50.0 %
Herbicidal activity against Chenopodium album assessed as growth inhibition at 150 g ai/ha using post-emergence protocol under greenhouse conditions measured 15 days after compound treatment	Chenopodium album	50.0 %
Herbicidal activity against Amaranthus retroflexus assessed as growth inhibition at 150 g ai/ha using post-emergence protocol under greenhouse conditions measured 15 days after compound treatment	Amaranthus retroflexus	50.0 %
Herbicidal activity against Brassica juncea assessed as growth inhibition at 150 g ai/ha using post-emergence protocol under greenhouse conditions measured 15 days after compound treatment	Brassica juncea	50.0 %
Herbicidal activity against Setaria viridis assessed as growth inhibition at 150 g ai/ha using post-emergence protocol under greenhouse conditions measured 15 days after compound treatment	Setaria viridis	50.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition at 150 g ai/ha using post-emergence protocol under greenhouse conditions measured 15 days after compound treatment	Echinochloa crus-galli	50.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as growth inhibition at 150 g ai/ha using post-emergence protocol under greenhouse conditions measured 15 days after compound treatment	Digitaria sanguinalis	50.0 %
Inhibition of Homo sapiens (human) protoporphyrinogen oxidase	Homo sapiens	41686.94 nM	Inhibition of Homo sapiens (human) protoporphyrinogen oxidase	Homo sapiens	41350.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2252330
PubChem	76319156

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).