Molecular Details
DICL_CP_0363963
- 2-(3-chloro-4-fluorophenyl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0363963
PubChem CID
Molecular Formula
C16H17ClFN3O3S Molecular Weight
385.848 g/mol
Synonyms/Alias
[CHEMBL5178880; BDBM50593372]
InChI Key
GNRYTTSCHILNOT-UHFFFAOYSA-N
InChI
InChI=1S/C16H17ClFN3O3S/c1-10-6-15(21(20-10)12-4-5-25(23,24)9-12)19-16(22)8-11-2-3-14(18)13(17)7-11/...
IUPAC Name
2-(3-chloro-4-fluorophenyl)-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
42 44 0 0 0 0 0 0 0 0999 V2000
-2.3493 -3.8124 2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 -2.8517 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2017 -1.622...
Experimental Data
Activity Data
Target Ion Channel
ATP sensitive inward rectifier potassium channel 12
Uniprot Accession Number
Function
Blocker
Species
Rattus norvegicus (Rat)
IC50
IC50: 4000 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
25
Rotatable Bonds
4
logP
2.5248
Complexity
93.0155
TPSA (Ų)
81.06
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
3