N-(4-PHENOXYPHENYLCARBAMOTHIOYL)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 QQHYLSZLIKBEKT-UHFFFAOYSA-N
Smiles CC(=O)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C15H14N2O2S/c1-11(18)16-15(20)17-12-7-9-14(10-8-12)19-13-5-3-2-4-6-13/h2-10H,1H3,(H2,16,17,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14N2O2S
Molecular Weight 286.35
AlogP 3.66
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 82.45
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 3700 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236341
PubChem 974378
ZINC ZINC00615323
CONTENTS