N-(PYRIDIN-4-YLCARBAMOTHIOYL)BENZAMIDE

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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 ROPVLJQRWFTWCT-UHFFFAOYSA-N
Smiles O=C(NC(=S)Nc1ccncc1)c2ccccc2
InChI
InChI=1S/C13H11N3OS/c17-12(10-4-2-1-3-5-10)16-13(18)15-11-6-8-14-9-7-11/h1-9H,(H2,14,15,16,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H11N3OS
Molecular Weight 257.31
AlogP 2.62
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 86.11
Molecular species NEUTRAL
Aromatic Rings 2.0
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
- 2280 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2280 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236329
PubChem 2740614
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