Molecular Details
DICL_CP_0447033
- 1-[(4-carboxyphenyl)methyl]-5-(dibenzylsulfamoyl)indole-2-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0447033
PubChem CID
Molecular Formula
C31H26N2O6S Molecular Weight
554.624 g/mol
Synonyms/Alias
[CHEMBL4855581; BDBM50574566]
InChI Key
PZDIXFXKVDTFJW-UHFFFAOYSA-N
InChI
InChI=1S/C31H26N2O6S/c34-30(35)25-13-11-24(12-14-25)21-33-28-16-15-27(17-26(28)18-29(33)31(36)37)40(...
IUPAC Name
1-[(4-carboxyphenyl)methyl]-5-(dibenzylsulfamoyl)indole-2-carboxylic acid
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
66 70 0 0 0 0 0 0 0 0999 V2000
-5.6090 1.8864 3.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1996 1.2190 2.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5482 1.169...
Experimental Data
Activity Data
Target Ion Channel
Pannexin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 250 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 7.5
Holding Potential
−60 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
40
Rotatable Bonds
10
logP
5.4771
Complexity
150.7174
TPSA (Ų)
116.91
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
5