Molecular Details
DICL_CP_0450047
- 1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0450047
PubChem CID
Molecular Formula
C16H8Br2F6N6O Molecular Weight
574.077 g/mol
Synonyms/Alias
[426834-69-7; NS 5806; NS5806; NS-5806; 1-[3;5-bis(trifluoromethyl)phenyl]-3-[2;4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea; 1-(3;5-bis(trifluoromethyl)phenyl)-3-(2;4-dibromo-6-(2H-tetrazol-5-yl)phenyl)...
InChI Key
UZWJWROOLOOCPQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H8Br2F6N6O/c17-8-4-10(13-27-29-30-28-13)12(11(18)5-8)26-14(31)25-9-2-6(15(19,20)21)1-7(3...
IUPAC Name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2,4-dibromo-6-(2H-tetrazol-5-yl)phenyl]urea
CAS Number
426834-69-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
39 41 0 0 0 0 0 0 0 0999 V2000
-4.5705 0.9552 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8196 2.1231 -0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4424 2.110...
Experimental Data
Activity Data
Target Ion Channel
A-type voltage-gated potassium channel KCND3/KChIP2
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 5300 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−80 mV mV
Temperature
37 ± 1 °C
Test Method
Patch-clamping
Test Species
CHO-K1 cell (Chinese Hamster Ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
URL
N/A (Not available)
PMID
Patent
N/A (Not available)
Computed Properties
Heavy Atom Count
31
Rotatable Bonds
3
logP
6.0733
Complexity
104.1011
TPSA (Ų)
95.59
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
3