Molecular Details
DICL_CP_0364397
- 5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0364397
PubChem CID
Molecular Formula
C16H14ClF3N4O2 Molecular Weight
386.761 g/mol
Synonyms/Alias
[2304549-73-1; GFB-8438; 4-Chloro-5-[3-oxo-4-(2-trifluoromethyl-benzyl)-piperazin-1-yl]-2H-pyridazin-3-one; CHEMBL4530872; 4-Chloro-5-(3-oxo-4-(2-(trifluoromethyl)benzyl)piperazin-1-yl)pyridazin-3(2H)...
InChI Key
MITRKIWBJVJRAM-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClF3N4O2/c17-14-12(7-21-22-15(14)26)23-5-6-24(13(25)9-23)8-10-3-1-2-4-11(10)16(18,19)...
IUPAC Name
5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CAS Number
2304549-73-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
40 42 0 0 0 0 0 0 0 0999 V2000
1.3346 -0.0075 -1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4255 -1.1013 -1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -0.599...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 4
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 290 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
80 mV mV
Temperature
Not mention
Test Method
Patch-clamping
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
3
logP
2.2909
Complexity
88.9417
TPSA (Ų)
69.3
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
3