Molecular Details
DICL_CP_0331727
- 1-(5-methyl-2-phenylpyrazol-3-yl)-3-(5-methylthiophen-2-yl)urea
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0331727
PubChem CID
Molecular Formula
C16H16N4OS Molecular Weight
312.398 g/mol
Synonyms/Alias
[SCHEMBL23203462]
InChI Key
VQUBJQIFARFYET-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N4OS/c1-11-10-14(20(19-11)13-6-4-3-5-7-13)17-16(21)18-15-9-8-12(2)22-15/h3-10H,1-2H3,...
IUPAC Name
1-(5-methyl-2-phenylpyrazol-3-yl)-3-(5-methylthiophen-2-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
38 40 0 0 0 0 0 0 0 0999 V2000
4.7987 2.9259 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2421 1.5422 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9777 0.369...
Experimental Data
Activity Data
Target Ion Channel
Inwardly rectifying subfamily J member 13
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 7700 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
−80 to 80 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
22
Rotatable Bonds
3
logP
4.1946
Complexity
89.9984
TPSA (Ų)
58.95
H-Bond Donors
2
H-Bond Acceptors
4
Ring Count
3