Molecular Details
DICL_CP_0343483
- (2,6-diamino-10,10-dihydroxy-3a,4,7,8,9,10a-hexahydro-3H-imidazo[4,5-c]azonine-1,5-diium-4-yl)methyl N-propan-2-ylcarbamate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0343483
PubChem CID
Molecular Formula
C14H28N6O4+2 Molecular Weight
344.416 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
MFUHCBPVWZCKFX-UHFFFAOYSA-P
InChI
InChI=1S/C14H26N6O4/c1-7(2)17-13(21)24-6-8-10-11(20-12(16)19-10)14(22,23)5-3-4-9(15)18-8/h7-8,10-11,...
IUPAC Name
(2,6-diamino-10,10-dihydroxy-3a,4,7,8,9,10a-hexahydro-3H-imidazo[4,5-c]azonine-1,5-diium-4-yl)methyl N-propan-2-ylcarbamate
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
24 25 0 0 0 0 0 0 0 0999 V2000
-7.5879 0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3541 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4759 -1...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 4 subunit alpha
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 83 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
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) assay
Test Species
HEK293 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
US9174999
Computed Properties
Heavy Atom Count
24
Rotatable Bonds
3
logP
-4.8533
Complexity
85.2752
TPSA (Ų)
166.06
H-Bond Donors
8
H-Bond Acceptors
4
Ring Count
2