Molecular Details
DICL_CP_0340956
- 1-[(1S,2S)-2-(2-naphthalen-1-ylethoxy)cyclohexyl]pyrrolidin-3-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0340956
PubChem CID
Molecular Formula
C22H27NO2 Molecular Weight
337.463 g/mol
Synonyms/Alias
[CHEMBL375475; BDBM50213095; PD189132; (1S;2S)-1-(1-Naphthalenethoxy)-2-(3-ketopyrrolidinyl)cyclohexane]
InChI Key
OCJAMRRVVABJIC-VXKWHMMOSA-N
InChI
InChI=1S/C22H27NO2/c24-19-12-14-23(16-19)21-10-3-4-11-22(21)25-15-13-18-8-5-7-17-6-1-2-9-20(17)18/h1...
IUPAC Name
1-[(1S,2S)-2-(2-naphthalen-1-ylethoxy)cyclohexyl]pyrrolidin-3-one
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
52 55 0 0 0 0 0 0 0 0999 V2000
-3.3783 -2.6377 1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -1.9014 2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -1.174...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated potassium channel subfamily D member 2
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 13000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−80 to 60 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
25
Rotatable Bonds
5
logP
3.9849
Complexity
100.845
TPSA (Ų)
29.54
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
4