Molecular Details
DICL_CP_0333606
- 9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0333606
PubChem CID
Molecular Formula
C18H20ClNO2 Molecular Weight
317.816 g/mol
Synonyms/Alias
[SKF-83;959; Skf-83959; 80751-85-5; SKF83959; SKF 83959; 3-Methyl-6-chloro-2;3;4;5-tetrahydro-7;8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine; SK&F 83959; 9-chloro-3-methyl-5-(3-methylphenyl)-1;...
InChI Key
JXMYTVOBSFOHAF-UHFFFAOYSA-N
InChI
InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,...
IUPAC Name
9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CAS Number
74115-08-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 24 0 0 0 0 0 0 0 0999 V2000
5.7933 -0.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4046 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2192 -0...
Experimental Data
Activity Data
Target Ion Channel
Inwardly rectifying subfamily J member 13
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 3470 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 7.4
Holding Potential
−50 mV mV
Temperature
24–25 °C
Test Method
Patch-clamping
Test Species
Rattus norvegicus hippocampal neurons
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
S5,S6
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
1
logP
3.6794
Complexity
89.0046
TPSA (Ų)
43.7
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
3