Molecular Details
DICL_CP_0317632
- N-(2-chloropyrimidin-5-yl)-3-fluorobenzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317632
PubChem CID
Molecular Formula
C11H7ClFN3O Molecular Weight
251.648 g/mol
Synonyms/Alias
[N-(2-chloropyrimidin-5-yl)-3-fluorobenzamide; 582323-10-2; CHEMBL2047520; SCHEMBL5346150; DTXSID60437050; BDBM50420086]
InChI Key
PVBHPXFLJOWZKI-UHFFFAOYSA-N
InChI
InChI=1S/C11H7ClFN3O/c12-11-14-5-9(6-15-11)16-10(17)7-2-1-3-8(13)4-7/h1-6H,(H,16,17)
IUPAC Name
N-(2-chloropyrimidin-5-yl)-3-fluorobenzamide
CAS Number
582323-16-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
24 25 0 0 0 0 0 0 0 0999 V2000
-3.3796 -0.8109 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0073 -0.6233 1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5412 0.380...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily KQT member 2/3
Uniprot Accession Number
Function
Modulator
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
EC50: 7200 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
17
Rotatable Bonds
2
logP
2.5214
Complexity
61.3952
TPSA (Ų)
54.88
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2