Molecular Details
DICL_CP_0330223
- 4-(4-carboxyanilino)quinoline-3-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0330223
PubChem CID
Molecular Formula
C17H12N2O4 Molecular Weight
308.293 g/mol
Synonyms/Alias
[CHEMBL5306886]
InChI Key
FEXHYQGEBCCKAG-UHFFFAOYSA-N
InChI
InChI=1S/C17H12N2O4/c20-16(21)10-5-7-11(8-6-10)19-15-12-3-1-2-4-14(12)18-9-13(15)17(22)23/h1-9H,(H,1...
IUPAC Name
4-(4-carboxyanilino)quinoline-3-carboxylic acid
CAS Number
881941-75-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
35 37 0 0 0 0 0 0 0 0999 V2000
-2.4607 -2.6782 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4796 -2.6908 -0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -1.525...
Experimental Data
Activity Data
Target Ion Channel
Pannexin-1
Uniprot Accession Number
Function
Blocker
Species
Mus musculus (Mouse)
IC50
IC50: 15500 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
Not mention
Test Method
Patch-clamping
Test Species
Xenopus laevis oocyte
Binding Information
Binding Site
Intracellular domain
Binding Site Residue
Arg75, Trp74
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
23
Rotatable Bonds
4
logP
3.3748
Complexity
85.3863
TPSA (Ų)
99.52
H-Bond Donors
3
H-Bond Acceptors
4
Ring Count
3