Molecular Details
DICL_CP_0337331
- 2-[[(3S,4R)-4-aminooxolan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0337331
PubChem CID
Molecular Formula
C16H20N6O2 Molecular Weight
328.376 g/mol
Synonyms/Alias
[CHEMBL1835067; BDBM50419257]
InChI Key
BDGFNUAQDSGUKL-QWHCGFSZSA-N
InChI
InChI=1S/C16H20N6O2/c1-9-3-2-4-10(5-9)20-15-11(14(18)23)6-19-16(22-15)21-13-8-24-7-12(13)17/h2-6,12-...
IUPAC Name
2-[[(3S,4R)-4-aminooxolan-3-yl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
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
24 26 0 0 0 0 0 0 0 0999 V2000
1.7801 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 -4.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -3...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 3981 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
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
Not specified
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
5
logP
0.7655
Complexity
91.2167
TPSA (Ų)
128.18
H-Bond Donors
4
H-Bond Acceptors
7
Ring Count
3