N-(4-MORPHOLINOPHENYLCARBAMOTHIOYL)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 AXPRMDYKAXLVKB-UHFFFAOYSA-N
Smiles CC(=O)NC(=S)Nc1ccc(cc1)N2CCOCC2
InChI
InChI=1S/C13H17N3O2S/c1-10(17)14-13(19)15-11-2-4-12(5-3-11)16-6-8-18-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,17,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N3O2S
Molecular Weight 279.36
AlogP 1.95
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 85.69
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 2590 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2590 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2236342
PubChem 17099950
ZINC ZINC09064180
CONTENTS