Molecular Details
DICL_CP_0334151
- 3,5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0334151
PubChem CID
Molecular Formula
C13H14ClN7O Molecular Weight
319.756 g/mol
Synonyms/Alias
[Benzamil; 2898-76-2; Benzylamiloride; 3;5-Diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide; CHEBI:34558; N-(N-Benzylamidino)-3;5-diamino-6-chloropyrazine carboxamide; 3;5-diamino-N-(N...
InChI Key
KXDROGADUISDGY-UHFFFAOYSA-N
InChI
InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,...
IUPAC Name
3,5-diamino-N-(N-benzylcarbamimidoyl)-6-chloropyrazine-2-carboxamide
CAS Number
2898-76-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
36 37 0 0 0 0 0 0 0 0999 V2000
5.3048 -0.7304 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4558 0.3147 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 0.995...
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: 2700 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
22
Rotatable Bonds
3
logP
0.5391
Complexity
85.1014
TPSA (Ų)
145.3
H-Bond Donors
4
H-Bond Acceptors
6
Ring Count
2