N-(3-FLUORO-4-METHYLPHENYL)-N-(1-(4-HYDROXYPHENYL)-2-(ISOPROPYLAMINO)-2-OXOETHYL)-5-METHYL-1,2,3-THIADIAZOLE-4-CARBOXAMIDE

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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 DICVYWJPSLTLRB-UHFFFAOYSA-N
Smiles CC(C)NC(=O)C(N(C(=O)c1nnsc1C)c2ccc(C)c(F)c2)c3ccc(O)cc3
InChI
InChI=1S/C22H23FN4O3S/c1-12(2)24-21(29)20(15-6-9-17(28)10-7-15)27(16-8-5-13(3)18(23)11-16)22(30)19-14(4)31-26-25-19/h5-12,20,28H,1-4H3,(H,24,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23FN4O3S
Molecular Weight 442.51
AlogP 3.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 123.66
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tobacco mosaic virus
- - - - 26-35

Cross References

Resources Reference
ChEMBL CHEMBL2229292
PubChem 46868188
CONTENTS