N-(2-METHOXY-4-NITROPHENYLCARBAMOTHIOYL)ACETAMIDE

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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 WIBDNFIDRNBQRI-UHFFFAOYSA-N
Smiles COc1cc(ccc1NC(=S)NC(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C10H11N3O4S/c1-6(14)11-10(18)12-8-4-3-7(13(15)16)5-9(8)17-2/h3-5H,1-2H3,(H2,11,12,14,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N3O4S
Molecular Weight 269.28
AlogP 1.98
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 128.26
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 1870 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1870 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236339
PubChem 17100057
ZINC ZINC21596522
CONTENTS