THIOPERAMIDE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII II4319BWUI
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 QKDDJDBFONZGBW-UHFFFAOYSA-N
Smiles S=C(NC1CCCCC1)N2CCC(CC2)c3cnc[nH]3
InChI
InChI=1S/C15H24N4S/c20-15(18-13-4-2-1-3-5-13)19-8-6-12(7-9-19)14-10-16-11-17-14/h10-13H,1-9H2,(H,16,17)(H,18,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H24N4S
Molecular Weight 292.44
AlogP 3.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 76.04
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

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
- - 2.19 - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 2.19 - -

Cross References

Resources Reference
ChEMBL CHEMBL260374
FDA SRS II4319BWUI
PDB FJZ
PubChem 3035905
SureChEMBL SCHEMBL2235762
CONTENTS