Molecular Details
DICL_CP_0314421
- 2-diphenylboranyloxyethanamine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314421
PubChem CID
Molecular Formula
C14H16BNO Molecular Weight
225.1 g/mol
Synonyms/Alias
[2-Aminoethyl diphenylborinate; 524-95-8; 2-APB; 2-Aminoethoxydiphenylborane; (2-Aminoethoxy)diphenylborane; 2-((Diphenylboryl)oxy)ethanamine; 2-Aminoethoxydiphenylborate; 2-aminoethoxydiphenyl borate...
InChI Key
BLZVCIGGICSWIG-UHFFFAOYSA-N
InChI
InChI=1S/C14H16BNO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12,16H2
IUPAC Name
2-diphenylboranyloxyethanamine
CAS Number
524-95-8
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
33 34 0 0 0 0 0 0 0 0999 V2000
-0.1399 0.0261 -0.3048 B 0 0 0 0 0 0 0 0 0 0 0 0
-0.2254 1.6059 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 2.321...
Experimental Data
Activity Data
Target Ion Channel
Connexin 43
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
pIC50: 4.29
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
−10 mV mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HeLa cell
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
F84, F165, and F169 are highly common residues often found at the exact docking site of these compounds
Disease Information
Related Disease
treatment of cardiac arrhythmias and other dysfunctions
References
Computed Properties
Heavy Atom Count
17
Rotatable Bonds
5
logP
0.7676
Complexity
72.9124
TPSA (Ų)
35.25
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2