4-CHLORO-5-((5,5-DIMETHYL-4,5-DIHYDROISOXAZOL-3-YL)SULFONYLMETHYL)-3-METHYL-1-(2,2,2-TRIFLUOROETHYL)-1H-PYRAZOLE

/static/temp/default.svg Search structure
Molecule Category Free-form
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 ...

Structure

InChI Key LLIVKOQDMKJDHT-UHFFFAOYSA-N
Smiles Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Cl
InChI
InChI=1S/C12H15ClF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15ClF3N3O3S
Molecular Weight 373.78
AlogP 2.45
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 81.93
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- - - - 7-12
Convolvulus arvensis
- - - - 14-40
Digitaria sanguinalis
- - - - 86-100
Echinochloa crus-galli
- - - - 100-100
Eleusine indica
- - - - 97-100
Portulaca oleracea
- - - - 70-100
Zea mays
- - - - 0-1

Cross References

Resources Reference
ChEMBL CHEMBL2228918
PubChem 46189378
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