3-(2-(AZEPAN-1-YL)ETHYL)-6-PROPYLBENZO[D]THIAZOL-2(3H)-ONE

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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 JCCIEQKRVYXDHE-UHFFFAOYSA-N
Smiles CCCc1ccc2N(CCN3CCCCCC3)C(=O)Sc2c1
InChI
InChI=1S/C18H26N2OS/c1-2-7-15-8-9-16-17(14-15)22-18(21)20(16)13-12-19-10-5-3-4-6-11-19/h8-9,14H,2-7,10-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26N2OS
Molecular Weight 318.48
AlogP 5.02
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 48.85
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - 311 -
Other membrane protein
- - - 0.56 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - 0.56 -
Homo sapiens
- - - 205-311 -

Cross References

Resources Reference
ChEMBL CHEMBL272899
PubChem 9549064
SureChEMBL SCHEMBL12126356
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