Molecular Details
DICL_CP_0325767
- N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0325767
PubChem CID
Molecular Formula
C15H24N4S Molecular Weight
292.452 g/mol
Synonyms/Alias
['Thioperamide'; '106243-16-7'; 'Thioperamide maleate'; 'MR-12842'; 'MR 12842'; 'N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide...
InChI Key
QKDDJDBFONZGBW-UHFFFAOYSA-N
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,...
IUPAC Name
N-cyclohexyl-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
CAS Number
106243-16-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
44 46 0 0 0 0 0 0 0 0999 V2000
-5.6861 0.5850 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3762 -0.6090 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8691 -0.866...
Experimental Data
Activity Data
Target Ion Channel
Calcium release-activated calcium channel protein 1
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >10000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay
Test Species
Guinea pig (brain)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
2
logP
2.7963
Complexity
84.7424
TPSA (Ų)
43.95
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
3