Molecular Details
DICL_CP_0454451
- N-(((3R,4R,6R)-6-(((4S,6R)-4,6-diamino-3-(((2S,3R,4R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl)dodecanamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0454451
PubChem CID
N/A (Not available)
Molecular Formula
C30H58N4O12 Molecular Weight
666.81 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
BZJGCPWLNFLSKF-MFNKHBJDSA-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-(((3R,4R,6R)-6-(((4S,6R)-4,6-diamino-3-(((2S,3R,4R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2-hydroxycyclohexyl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-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
10.3129 -0.1219 2.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3272 -0.4950 3.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8604 -0.455...
Experimental Data
Activity Data
Target Ion Channel
Connexin 46
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 10000 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
−80 to 80 mV mV
Temperature
22−23 °C
Test Method
Patch-clamping
Test Species
HeLa 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