N-(PYRIDIN-4-YLCARBAMOTHIOYL)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 RDYSSEIHCYVXAU-UHFFFAOYSA-N
Smiles CC(=O)NC(=S)Nc1ccncc1
InChI
InChI=1S/C8H9N3OS/c1-6(12)10-8(13)11-7-2-4-9-5-3-7/h2-5H,1H3,(H2,9,10,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N3OS
Molecular Weight 195.24
AlogP 0.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 86.11
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 2070 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2070 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236344
PubChem 76315260
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