Molecular Details
DICL_CP_0408522
- N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-methyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0408522
PubChem CID
Molecular Formula
C20H31ClN4O4S Molecular Weight
459.012 g/mol
Synonyms/Alias
[CHEMBL5221076; BDBM50607085]
InChI Key
FRYJNJTUMJQBEB-MRXNPFEDSA-N
InChI
InChI=1S/C20H31ClN4O4S/c1-15-6-8-24(9-7-15)30(27,28)25-11-10-23(16(2)13-25)14-20(26)22-18-12-17(21)4...
IUPAC Name
N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-methyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]acetamide
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
61 63 0 0 0 0 0 0 0 0999 V2000
-0.2545 -3.6905 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0964 -2.5467 0.0819 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5841 -2.156...
Experimental Data
Activity Data
Target Ion Channel
Calcium activated potassium channel subunit alpha-1
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: >10000 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 7.3
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Flux assay (Thallium ion)
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
30
Rotatable Bonds
6
logP
2.2699
Complexity
118.1325
TPSA (Ų)
82.19
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
3