Molecular Details
DICL_CP_0351472
- 5-amino-1-tert-butyl-3-(6-prop-2-ynoxynaphthalen-2-yl)pyrazole-4-carboxamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0351472
PubChem CID
Molecular Formula
C21H22N4O2 Molecular Weight
362.433 g/mol
Synonyms/Alias
[CHEMBL4800671; BDBM50548326]
InChI Key
ZIUWTOGVIGMFSY-UHFFFAOYSA-N
InChI
InChI=1S/C21H22N4O2/c1-5-10-27-16-9-8-13-11-15(7-6-14(13)12-16)18-17(20(23)26)19(22)25(24-18)21(2,3)...
IUPAC Name
5-amino-1-tert-butyl-3-(6-prop-2-ynoxynaphthalen-2-yl)pyrazole-4-carboxamide
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
49 51 0 0 0 0 0 0 0 0999 V2000
-5.1186 1.9950 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 0.6119 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4295 -0.152...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Mus musculus (Mouse)
IC50
IC50: >22600 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
4
logP
3.1514
Complexity
107.4233
TPSA (Ų)
96.16
H-Bond Donors
2
H-Bond Acceptors
5
Ring Count
3