Molecular Details
DICL_CP_0313239
- 4-chlorobenzo[f]isoquinoline
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0313239
PubChem CID
Molecular Formula
C13H8ClN Molecular Weight
213.667 g/mol
Synonyms/Alias
[4-Chlorobenzo[f]isoquinoline; CBIQ; 32081-28-0; MFCD02179769; SCHEMBL610880; GTPL4152; CHEMBL1372588; DTXSID30464737; HMS3260E20; Tox21_500109; CBIQ; >=98% (HPLC); solid; AKOS017550392; CCG-221413...
InChI Key
SHQLTRRYZVBEMR-UHFFFAOYSA-N
InChI
InChI=1S/C13H8ClN/c14-13-12-6-5-9-3-1-2-4-10(9)11(12)7-8-15-13/h1-8H
IUPAC Name
4-chlorobenzo[f]isoquinoline
CAS Number
32081-28-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 25 0 0 0 0 0 0 0 0999 V2000
3.3688 -0.1044 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7808 -1.3650 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -1.496...
Experimental Data
Activity Data
Target Ion Channel
Cystic fibrosis transmembrane conductance regulator (Chloride channel)
Uniprot Accession Number
Function
Activator
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 4000 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−80 to 80 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
airway epithelial cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
15
Rotatable Bonds
0
logP
4.0414
Complexity
64.259
TPSA (Ų)
12.89
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
3