Molecular Details
DICL_CP_0454450
- N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0454450
PubChem CID
Molecular Formula
C30H58N4O12 Molecular Weight
666.81 g/mol
Synonyms/Alias
['CHEMBL4795796'; 'BDBM50565241']
InChI Key
BZJGCPWLNFLSKF-JMTDOGIVSA-N
InChI
InChI=1S/C30H58N4O12/c1-2-3-4-5-6-7-8-9-10-11-19(36)34-13-17-22(38)24(40)25(41)30(43-17)46-28-16(32)...
IUPAC Name
N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]dodecanamide
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
104106 0 0 0 0 0 0 0 0999 V2000
13.0418 3.1109 2.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4767 1.7519 2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1048 1.265...
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: 66700 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
30°C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
LB2003 cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
46
Rotatable Bonds
17
logP
-3.213
Complexity
163.5915
TPSA (Ų)
285.69
H-Bond Donors
11
H-Bond Acceptors
15
Ring Count
3