Molecular Details
DICL_CP_0351315
- 1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydrochloride
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0351315
PubChem CID
Molecular Formula
C19H21Cl2N3 Molecular Weight
362.304 g/mol
Synonyms/Alias
[Clemizole hydrochloride; 1163-36-6; Clemizole HCl; Clemizole (hydrochloride); Clemizole hydrochloride [JAN]; MLS000120342; Allercur; DTXSID9045136; 85W6I13D8M; NSC-759290; SMR000058430; 1-(p-Chlorobe...
InChI Key
DNFMJYXRIMLMBZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClN3.ClH/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22;/h1...
IUPAC Name
1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;hydrochloride
CAS Number
1163-36-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
24 26 0 0 0 0 0 0 0 0999 V2000
-3.3592 2.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8161 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9269 0...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 4/beta
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 6400 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
37 °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
Not specified
References
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
4
logP
4.7556
Complexity
102.046
TPSA (Ų)
21.06
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
4