Molecular Details
DICL_CP_0309471
- 2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309471
PubChem CID
Molecular Formula
C10H10N2O Molecular Weight
174.203 g/mol
Synonyms/Alias
[CHEMBL1779949; BDBM50343996; 2;4-dimethylpyrido[1;2-a]pyrimidin-5-ium-3-olate]
InChI Key
KDTJYDLSCGZZLD-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O/c1-7-10(13)8(2)12-6-4-3-5-9(12)11-7/h3-6H,1-2H3
IUPAC Name
2,4-dimethylpyrido[1,2-a]pyrimidin-5-ium-3-olate
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
13 14 0 0 0 0 0 0 0 0999 V2000
-0.7435 2.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 1.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 0...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 5 nM
EC50
N/A (Not available)
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
iodide efflux assay
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
13
Rotatable Bonds
0
logP
0.5107
Complexity
46.317
TPSA (Ų)
40.05
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
2