Molecular Details
DICL_CP_0449318
- (2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-4-amino-5-hexoxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0449318
PubChem CID
Molecular Formula
C24H48N4O11 Molecular Weight
568.665 g/mol
Synonyms/Alias
['CHEMBL4210382'; 'BDBM50458719']
InChI Key
FCDNWWGAPYFBOC-GUPPHEFQSA-N
InChI
InChI=1S/C24H48N4O11/c1-2-3-4-5-6-35-22-13(9-29)37-23(16(31)14(22)28)38-20-10(26)7-11(27)21(19(20)34...
IUPAC Name
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5S,6R)-4-amino-5-hexoxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
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
87 89 0 0 0 0 0 0 0 0999 V2000
10.1756 1.9367 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0521 0.7301 2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6119 0.591...
Experimental Data
Activity Data
Target Ion Channel
Gap junction beta-2 protein (connexin 26)
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 13500 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 7.0
Holding Potential
Not specified
Temperature
room temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
E. coli
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
39
Rotatable Bonds
12
logP
-4.6868
Complexity
135.6674
TPSA (Ų)
271.61
H-Bond Donors
10
H-Bond Acceptors
15
Ring Count
3