Molecular Details
DICL_CP_0327307
- 2-(azetidin-3-ylamino)-4-(3-methylanilino)pyrimidine-5-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0327307
PubChem CID
Molecular Formula
C15H18N6O Molecular Weight
298.35 g/mol
Synonyms/Alias
[CHEMBL1835059; BDBM50419252]
InChI Key
IKSLDGDULYIHMY-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N6O/c1-9-3-2-4-10(5-9)19-14-12(13(16)22)8-18-15(21-14)20-11-6-17-7-11/h2-5,8,11,17H,6...
IUPAC Name
2-(azetidin-3-ylamino)-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
22 24 0 0 0 0 0 0 0 0999 V2000
4.4310 -3.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5060 -2.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 -2...
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: 1585 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
22
Rotatable Bonds
5
logP
1.0112
Complexity
85.292
TPSA (Ų)
104.96
H-Bond Donors
4
H-Bond Acceptors
6
Ring Count
3