Molecular Details
DICL_CP_0371270
- [2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmetha
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0371270
PubChem CID
Molecular Formula
C21H19ClN2O2S Molecular Weight
398.915 g/mol
Synonyms/Alias
[CHEMBL195235; BDBM50166787; AKOS033542862; PD189193; EN300-26868639; Z168828828; {2-[2-(4-Chloro-phenyl)-thiazol-4-ylmethoxy]-phenyl}-pyrrolidin-1-yl-metha; 2-(4-chlorophenyl)-4-{[2-(pyrrolidine-1-ca...
InChI Key
SMZGEEUBHKHSFJ-UHFFFAOYSA-N
InChI
InChI=1S/C21H19ClN2O2S/c22-16-9-7-15(8-10-16)20-23-17(14-27-20)13-26-19-6-2-1-5-18(19)21(25)24-11-3-...
IUPAC Name
[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmetha
CAS Number
857676-73-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
46 49 0 0 0 0 0 0 0 0999 V2000
-5.1195 -2.6120 -0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 -1.1834 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 -0.321...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 9 subunit alpha
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 1000 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
Not specified
Temperature
25 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
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
treatment for chronic pain
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
5
logP
5.2785
Complexity
108.4715
TPSA (Ų)
42.43
H-Bond Donors
0
H-Bond Acceptors
4
Ring Count
4