Molecular Details
DICL_CP_0370185
- 3-(3-chlorophenyl)-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0370185
PubChem CID
Molecular Formula
C20H17ClN4OS Molecular Weight
396.903 g/mol
Synonyms/Alias
[689297-68-5; Kv2-IN-A1; KV2 channel Inhibitor-1; Benzenepropanamide; 3-chloro-beta-methyl-N-[2-(4-thiazolyl)-1H-benzimidazol-6-yl]-; 3-(3-Chlorophenyl)-N-[2-(thiazol-4-yl)-1H-benzimidazol-5-yl]butyra...
InChI Key
MRQZOINSVKHDQS-UHFFFAOYSA-N
InChI
InChI=1S/C20H17ClN4OS/c1-12(13-3-2-4-14(21)8-13)7-19(26)23-15-5-6-16-17(9-15)25-20(24-16)18-10-27-11...
IUPAC Name
3-(3-chlorophenyl)-N-[2-(1,3-thiazol-4-yl)-3H-benzimidazol-5-yl]butanamide
CAS Number
689297-68-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 30 0 0 0 0 0 0 0 0999 V2000
-6.3850 -2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1691 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 -2...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated potassium channel subfamily B member 2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 410 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 mV mV
Temperature
23–25 °C
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
RY785 and RY796
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
5
logP
5.4721
Complexity
110.3154
TPSA (Ų)
70.67
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
4