Molecular Details
DICL_CP_0320994
- N-[3-(4-fluorophenyl)propyl]-1-pyridin-4-ylpropan-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0320994
PubChem CID
Molecular Formula
C17H21FN2 Molecular Weight
272.367 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
VAXTYZVJJLNDRM-UHFFFAOYSA-N
InChI
InChI=1S/C17H21FN2/c1-14(13-16-8-11-19-12-9-16)20-10-2-3-15-4-6-17(18)7-5-15/h4-9,11-12,14,20H,2-3,1...
IUPAC Name
N-[3-(4-fluorophenyl)propyl]-1-pyridin-4-ylpropan-2-amine
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
20 21 0 0 0 0 0 0 0 0999 V2000
2.6868 -3.5699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 -2.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -1...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 3320 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
4° C
Test Method
[3H]DA and [3H]5-HT Uptake Assay
Test Species
HEK-293 cells
Binding Information
Binding Site
[3H]dofetilide binding site
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
DOI
N/A (Not available)
URL
N/A (Not available)
PMID
N/A (Not available)
Patent
US11999676
Computed Properties
Heavy Atom Count
20
Rotatable Bonds
7
logP
3.3741
Complexity
80.1267
TPSA (Ų)
24.92
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2