Molecular Details
DICL_CP_0326738
- 1-benzyl-5-nitroindole-3-carboxylic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0326738
PubChem CID
Molecular Formula
C16H12N2O4 Molecular Weight
296.282 g/mol
Synonyms/Alias
[CHEMBL4873114; DTXSID401218707; BDBM50574562; 5-Nitro-1-(phenylmethyl)-1H-indole-3-carboxylic acid; 773872-36-9]
InChI Key
KYQUQPGKVRWOAN-UHFFFAOYSA-N
InChI
InChI=1S/C16H12N2O4/c19-16(20)14-10-17(9-11-4-2-1-3-5-11)15-7-6-12(18(21)22)8-13(14)15/h1-8,10H,9H2,...
IUPAC Name
1-benzyl-5-nitroindole-3-carboxylic acid
CAS Number
773872-36-9
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
34 36 0 0 0 0 0 0 0 0999 V2000
4.2903 0.1979 1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 -1.0950 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 -1.392...
Experimental Data
Activity Data
Target Ion Channel
Pannexin-1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 27500 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
22
Rotatable Bonds
4
logP
3.296
Complexity
81.0957
TPSA (Ų)
85.37
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
3