Molecular Details
DICL_CP_0432989
- 1-[(4-carboxyphenyl)methyl]-5-[(4-carboxyphenyl)methylsulfamoyl]indole-2-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0432989
PubChem CID
Molecular Formula
C25H20N2O8S Molecular Weight
508.508 g/mol
Synonyms/Alias
[CHEMBL4847247; BDBM50574567]
InChI Key
RPBANDVIGKANIW-UHFFFAOYSA-N
InChI
InChI=1S/C25H20N2O8S/c28-23(29)17-5-1-15(2-6-17)13-26-36(34,35)20-9-10-21-19(11-20)12-22(25(32)33)27...
IUPAC Name
1-[(4-carboxyphenyl)methyl]-5-[(4-carboxyphenyl)methylsulfamoyl]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
56 59 0 0 0 0 0 0 0 0999 V2000
-6.3533 0.9933 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5275 0.3044 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5155 -1.091...
Experimental Data
Activity Data
Target Ion Channel
Pannexin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 800 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
36
Rotatable Bonds
9
logP
3.2627
Complexity
128.8274
TPSA (Ų)
163
H-Bond Donors
4
H-Bond Acceptors
6
Ring Count
4