Molecular Details
DICL_CP_0388527
- N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0388527
PubChem CID
Molecular Formula
C22H18F3N5O Molecular Weight
425.414 g/mol
Synonyms/Alias
[1838651-58-3; ACT-709478; Apinocaltamide; N-(1-((5-Cyanopyridin-2-yl)methyl)-1H-pyrazol-3-yl)-2-(4-(1-(trifluoromethyl)cyclopropyl)phenyl)acetamide; ACT 709478; 3Z7U1U8Z9E; ACT709478; Benzeneacetamid...
InChI Key
LSYANGLAZUZYFX-UHFFFAOYSA-N
InChI
InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-...
IUPAC Name
N-[1-[(5-cyanopyridin-2-yl)methyl]pyrazol-3-yl]-2-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]acetamide
CAS Number
1838651-58-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
49 52 0 0 0 0 0 0 0 0999 V2000
-6.1086 -1.4502 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9673 -1.0265 1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9965 0.031...
Experimental Data
Activity Data
Target Ion Channel
Voltage-gated inwardly rectifying potassium channel KCNH2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 5500 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
−90 mV mV
Temperature
Room Temperature
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
31
Rotatable Bonds
6
logP
3.9732
Complexity
106.0237
TPSA (Ų)
83.6
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
4