Molecular Details
DICL_CP_0317341
- 2-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinoline
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317341
PubChem CID
Molecular Formula
C16H15N3 Molecular Weight
249.317 g/mol
Synonyms/Alias
[CHEMBL539935; SCHEMBL23771247; BDBM50275131; 2-(1H-Benzoimidazol-2-yl)-1;2;3;4-tetrahydroisoquinoline]
InChI Key
IZMMNYOCEHWHMF-UHFFFAOYSA-N
InChI
InChI=1S/C16H15N3/c1-2-6-13-11-19(10-9-12(13)5-1)16-17-14-7-3-4-8-15(14)18-16/h1-8H,9-11H2,(H,17,18)
IUPAC Name
2-(1H-benzimidazol-2-yl)-3,4-dihydro-1H-isoquinoline
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
34 37 0 0 0 0 0 0 0 0999 V2000
-2.3109 -1.7487 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8614 -1.5449 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 -0.317...
Experimental Data
Activity Data
Target Ion Channel
Small conductance Calcium activated potassium channel protein 3
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
Kd: 14000 nM
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−50 mV mV
Temperature
∼24 °C
Test Method
Patch-clamping
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
19
Rotatable Bonds
1
logP
3.1256
Complexity
77.2897
TPSA (Ų)
31.92
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
4