Molecular Details
DICL_CP_0318572
- N-(6-chloropyridin-3-yl)-3-cyanobenzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318572
PubChem CID
Molecular Formula
C13H8ClN3O Molecular Weight
257.68 g/mol
Synonyms/Alias
[CHEMBL2047504; BDBM50420072]
InChI Key
KJPBOPQAFKVBLI-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClN3O/c14-12-5-4-11(8-16-12)17-13(18)10-3-1-2-9(6-10)7-15/h1-6,8H,(H,17,18)
IUPAC Name
N-(6-chloropyridin-3-yl)-3-cyanobenzamide
CAS Number
1125871-70-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
26 27 0 0 0 0 0 0 0 0999 V2000
-3.2720 1.3277 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 0.4732 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3336 -0.713...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily KQT member 2/3
Uniprot Accession Number
Function
Activator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: >10000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Efflux Assay ([86] Rubidium Ion)
Test Species
CHO cell (Chinese Hamster Ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
18
Rotatable Bonds
2
logP
2.859
Complexity
68.3572
TPSA (Ų)
65.78
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2