Molecular Details
DICL_CP_0317708
- 2-hydroxy-N-(1H-indol-6-yl)benzamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317708
PubChem CID
Molecular Formula
C15H12N2O2 Molecular Weight
252.273 g/mol
Synonyms/Alias
[CHEMBL4645604; BDBM50540451]
InChI Key
NYHDMEROFFWHLJ-UHFFFAOYSA-N
InChI
InChI=1S/C15H12N2O2/c18-14-4-2-1-3-12(14)15(19)17-11-6-5-10-7-8-16-13(10)9-11/h1-9,16,18H,(H,17,19)
IUPAC Name
2-hydroxy-N-(1H-indol-6-yl)benzamide
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
31 33 0 0 0 0 0 0 0 0999 V2000
4.4880 1.2650 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 0.3733 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9902 -0.677...
Experimental Data
Activity Data
Target Ion Channel
P2X purinoceptor 1
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: >10000 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 7.3
Holding Potential
Not specified
Temperature
37 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
1321N1 (astrocytoma) cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
as antithrombotics and for treating hyperactive bladder and inflammation
References
Computed Properties
Heavy Atom Count
19
Rotatable Bonds
2
logP
3.1258
Complexity
74.3587
TPSA (Ų)
65.12
H-Bond Donors
3
H-Bond Acceptors
2
Ring Count
3