Molecular Details
DICL_CP_0335676
- N-(1-(sec-butyl)-3-methyl-1H-pyrazol-5-yl)-2-(3-chloro-4-fluorophenyl)acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0335676
PubChem CID
N/A (Not available)
Molecular Formula
C16H19ClFN3O Molecular Weight
323.799 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
TWRHWEDIARMDRY-UHFFFAOYSA-N
InChI
InChI=1S/C16H19ClFN3O/c1-4-11(3)21-15(7-10(2)20-21)19-16(22)9-12-5-6-14(18)13(17)8-12/h5-8,11H,4,9H2...
IUPAC Name
N-(1-(sec-butyl)-3-methyl-1H-pyrazol-5-yl)-2-(3-chloro-4-fluorophenyl)acetamide
CAS Number
2126040-21-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
41 42 0 0 0 0 0 0 0 0999 V2000
-2.5469 -1.0872 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 -1.7714 0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5055 -1.063...
Experimental Data
Activity Data
Target Ion Channel
Inwardly rectifying subfamily J member 13
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 6100 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 7.2
Holding Potential
Not specified
Temperature
37 °C
Test Method
Flux assay (Thallium ion)
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
22
Rotatable Bonds
5
logP
4.1362
Complexity
85.7097
TPSA (Ų)
46.92
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2