Molecular Details
DICL_CP_0337924
- 1-(3,4-difluorophenyl)-3-(1-(2,2-difluoropropyl)-3-methyl-1H-pyrazol-5-yl)urea
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0337924
PubChem CID
N/A (Not available)
Molecular Formula
C14H14F4N4O Molecular Weight
330.285 g/mol
Synonyms/Alias
N/A (Not available)
InChI Key
ICOCGEMXGYDCGJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H14F4N4O/c1-8-5-12(22(21-8)7-14(2,17)18)20-13(23)19-9-3-4-10(15)11(16)6-9/h3-6H,7H2,1-2H...
IUPAC Name
1-(3,4-difluorophenyl)-3-(1-(2,2-difluoropropyl)-3-methyl-1H-pyrazol-5-yl)urea
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
37 38 0 0 0 0 0 0 0 0999 V2000
-3.0209 3.3990 1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 2.2977 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 1.515...
Experimental Data
Activity Data
Target Ion Channel
Inwardly rectifying subfamily J member 13
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 10100 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
23
Rotatable Bonds
4
logP
3.7689
Complexity
76.5844
TPSA (Ų)
58.95
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
2