Molecular Details
DICL_CP_0335789
- 5-nitro-1-(3-phenylpropyl)indole-3-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0335789
PubChem CID
Molecular Formula
C18H16N2O4 Molecular Weight
324.336 g/mol
Synonyms/Alias
[CHEMBL4862099; BDBM50574563]
InChI Key
ARMWXMIEFDONBW-UHFFFAOYSA-N
InChI
InChI=1S/C18H16N2O4/c21-18(22)16-12-19(10-4-7-13-5-2-1-3-6-13)17-9-8-14(20(23)24)11-15(16)17/h1-3,5-...
IUPAC Name
5-nitro-1-(3-phenylpropyl)indole-3-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
40 42 0 0 0 0 0 0 0 0999 V2000
5.6568 1.0923 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0348 0.3192 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -0.577...
Experimental Data
Activity Data
Target Ion Channel
Pannexin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 12400 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
24
Rotatable Bonds
6
logP
3.8805
Complexity
90.3147
TPSA (Ų)
85.37
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
3