Molecular Details
DICL_CP_0313679
- bis(4-fluorophenyl)borinic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313679
PubChem CID
Molecular Formula
C12H9BF2O Molecular Weight
218.011 g/mol
Synonyms/Alias
[CHEMBL2386173; SCHEMBL1003006; BDBM50434548]
InChI Key
KNMXUZFSCITFDI-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BF2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,16H
IUPAC Name
bis(4-fluorophenyl)borinic acid
CAS Number
6867-36-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
25 26 0 0 0 0 0 0 0 0999 V2000
0.1086 -1.2019 0.0939 B 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -0.5802 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 0.722...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 6
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 61600 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
Influx assay (cadmium ion)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
2
logP
1.0628
Complexity
60.0408
TPSA (Ų)
20.23
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
2