Molecular Details
DICL_CP_0382447
- 2-(2,4-dichloroanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0382447
PubChem CID
Molecular Formula
C16H18Cl2N4O3S Molecular Weight
417.318 g/mol
Synonyms/Alias
[CHEMBL5190916; BDBM50593392]
InChI Key
CVMIMDMAWXUFEM-UHFFFAOYSA-N
InChI
InChI=1S/C16H18Cl2N4O3S/c1-10-6-15(22(21-10)12-4-5-26(24,25)9-12)20-16(23)8-19-14-3-2-11(17)7-13(14)...
IUPAC Name
2-(2,4-dichloroanilino)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
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
44 46 0 0 0 0 0 0 0 0999 V2000
-0.4975 -3.5173 -2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -2.1707 -2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6413 -1.933...
Experimental Data
Activity Data
Target Ion Channel
ATP sensitive inward rectifier potassium channel 8; Kir6.1
Uniprot Accession Number
Function
Blocker
Species
Homo sapiens (Human)
IC50
IC50: 89300 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
Efflux Assay ([86] Rubidium Ion)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
26
Rotatable Bonds
5
logP
2.9085
Complexity
102.8532
TPSA (Ų)
93.09
H-Bond Donors
2
H-Bond Acceptors
6
Ring Count
3