Molecular Details
DICL_CP_0331516
- 3-amino-5-(azepan-1-yl)-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0331516
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
39 40 0 0 0 0 0 0 0 0999 V2000
-3.9978 -0.0872 2.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2649 -1.1560 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -1.249...
Experimental Data
Activity Data
Target Ion Channel
Calcium release-activated Calcium channel protein 1
Uniprot Accession Number
Function
Inhibitor
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 54 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not specified
Temperature
Not mention
Test Method
Binding 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
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