Molecular Details
DICL_CP_0356727
- 2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0356727
PubChem CID
Molecular Formula
C15H16Cl3N5 Molecular Weight
372.687 g/mol
Synonyms/Alias
[Sipatrigine; 130800-90-7; 2-(4-methylpiperazin-1-yl)-5-(2;3;5-trichlorophenyl)pyrimidin-4-amine; Sipatrigine [INN:BAN]; 619C89; BW619C89; BW-619C89; OON9AVW1T3; 2-(4-Methyl-1-piperazinyl)-5-(2;3;5-tr...
InChI Key
PDOCBJADCWMDGL-UHFFFAOYSA-N
InChI
InChI=1S/C15H16Cl3N5/c1-22-2-4-23(5-3-22)15-20-8-11(14(19)21-15)10-6-9(16)7-12(17)13(10)18/h6-8H,2-5...
IUPAC Name
2-(4-methylpiperazin-1-yl)-5-(2,3,5-trichlorophenyl)pyrimidin-4-amine
CAS Number
130800-90-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 25 0 0 0 0 0 0 0 0999 V2000
-7.8908 -0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3909 -0.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6553 1...
Experimental Data
Activity Data
Target Ion Channel
Two-pore domain potassium channel subfamily K member 4
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
45.1% inhibition 10 μM
Experimental Conditions
pH
pH 7.4
Holding Potential
−80 mV mV
Temperature
Room Temperature
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
23
Rotatable Bonds
2
logP
3.4378
Complexity
96.6204
TPSA (Ų)
58.28
H-Bond Donors
1
H-Bond Acceptors
5
Ring Count
3