Molecular Details
DICL_CP_0314877
- 3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314877
PubChem CID
Molecular Formula
C6H8ClN7O Molecular Weight
229.631 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
XSDQTOBWRPYKKA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
IUPAC Name
3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-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
15 15 0 0 0 0 0 0 0 0999 V2000
-4.5523 1.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 -0...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 5 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 781 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
Not specified
Temperature
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) assay
Test Species
canine bronchial epithelial (CBE) cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US10246425
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
1
logP
-1.0823
Complexity
55.2471
TPSA (Ų)
156.79
H-Bond Donors
5
H-Bond Acceptors
6
Ring Count
1