Molecular Details
DICL_CP_0331513
- 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0331513
PubChem CID
Molecular Formula
C12H18ClN7O Molecular Weight
311.777 g/mol
Synonyms/Alias
[5-(N;N-Hexamethylene)amiloride; 1428-95-1; 5-(N;N-hexamethylene)-Amiloride; Hexamethylene amiloride; Hexamethyleneamiloride; HMA-5; HMA; N;N-HEXAMETHYLENEAMILORIDE; Hexamethylene amiloride;HMA; 3-ami...
InChI Key
RQQJJXVETXFINY-UHFFFAOYSA-N
InChI
InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H...
IUPAC Name
3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
CAS Number
1428-95-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
21 22 0 0 0 0 0 0 0 0999 V2000
5.9891 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 0.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 1...
Experimental Data
Activity Data
Target Ion Channel
Inward rectifier potassium channel 4
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: >50000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−40 mV mV
Temperature
22–24 °C
Test Method
Patch-clamping
Test Species
HL-1 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
21
Rotatable Bonds
2
logP
0.5062
Complexity
82.2757
TPSA (Ų)
136.51
H-Bond Donors
3
H-Bond Acceptors
5
Ring Count
2