SID24780839

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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 ZSOPSVVEKQFKQA-UHFFFAOYSA-N
Smiles O=C(NC(=S)Nc1ccc(cc1)N2CCOCC2)c3ccccc3
InChI
InChI=1S/C18H19N3O2S/c22-17(14-4-2-1-3-5-14)20-18(24)19-15-6-8-16(9-7-15)21-10-12-23-13-11-21/h1-9H,10-13H2,(H2,19,20,22,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N3O2S
Molecular Weight 341.43
AlogP 3.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 85.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Serine protease Serine protease SC clan Serine protease S33 family
- 1720 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1720 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1307766
PubChem 766939
SureChEMBL SCHEMBL5448142
ZINC ZINC00244008
CONTENTS