3-((4-IODO-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOL-5-YL)METHYLSULFONYL)-5,5-DIMETHYL-4,5-DIHYDROISOXAZOLE


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	NMRQKRDFSYHFRD-UHFFFAOYSA-N
Smiles	Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1I
InChI	InChI=1S/C12H15F3IN3O3S/c1-7-10(16)8(19(17-7)6-12(13,14)15)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H15F3IN3O3S
Molecular Weight	465.23
AlogP	2.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	81.93
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Assay Description	Organism	Bioactivity
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control	Digitaria sanguinalis	90.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment	Portulaca oleracea	75.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weights at 600 g ai/ha using pre-emergence treatment protocol under greenhouse conditions relative to untreated control	Echinochloa crus-galli	100.0 %
Herbicidal activity against Portulaca oleracea assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment	Portulaca oleracea	62.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment	Digitaria sanguinalis	84.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment	Digitaria sanguinalis	90.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of root growth at 100 mg/mL measured 7 days post treatment	Echinochloa crus-galli	63.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of shoot growth at 100 mg/mL measured 7 days post treatment	Echinochloa crus-galli	84.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL2228920
PubChem	46189380

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).