Molecular Details
DICL_CP_0322077
- NN-dimethyl-3-(2-tricyclo[9.4.0.038]pentadeca-1(15)3571113-hexaenylidene)propan-1-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0322077
PubChem CID
Molecular Formula
C20H23N Molecular Weight
277.411 g/mol
Synonyms/Alias
[amitriptyline; 50-48-6; Amitriptylin; Damitriptyline; Triptanol; Flavyl; Seroten; Proheptadiene; Lantron; Triptisol; Tryptanol; Adepress; Adepril; Damilen; Elavil; Amitryptiline; Triptilin; Redomex; ...
InChI Key
KRMDCWKBEZIMAB-UHFFFAOYSA-N
InChI
InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H...
IUPAC Name
NN-dimethyl-3-(2-tricyclo[9.4.0.038]pentadeca-1(15)3571113-hexaenylidene)propan-1-amine
CAS Number
50-48-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
21 23 0 0 0 0 0 0 0 0999 V2000
-5.7199 -2.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6183 -1.4881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9490 -0...
Experimental Data
Activity Data
Target Ion Channel
Potassium voltage-gated channel subfamily KQT member 1/E member 1
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 8800 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 7.35
Holding Potential
−80 to 60 mV mV
Temperature
22–24 °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
21
Rotatable Bonds
3
logP
4.1686
Complexity
90.542
TPSA (Ų)
3.24
H-Bond Donors
0
H-Bond Acceptors
1
Ring Count
3