Molecular Details
DICL_CP_0404981
- 6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxypyridine-3-carbonitrile
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0404981
PubChem CID
Molecular Formula
C24H28N4O5 Molecular Weight
452.511 g/mol
Synonyms/Alias
[CHEMBL3612810; SCHEMBL2896906; BDBM155928; US9018211; 52; 1255206-07-5]
InChI Key
QZUKGDYPSXQBSQ-VXKWHMMOSA-N
InChI
InChI=1S/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(...
IUPAC Name
6-[(1S)-1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methoxypyridine-3-carbonitrile
CAS Number
1255206-07-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
61 64 0 0 0 0 0 0 0 0999 V2000
-5.6767 -0.9661 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7281 0.0772 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6697 0.261...
Experimental Data
Activity Data
Target Ion Channel
G protein activated inward rectifier potassium channel 4
Uniprot Accession Number
Function
Activator
Species
Canis lupus familiaris (Dog) (Canis familiaris)
IC50
N/A (Not available)
EC50
EC50: 998 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
22–24 °C
Test Method
Flux assay (Thallium 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
therapy for uncomplicated hypertension
References
Computed Properties
Heavy Atom Count
33
Rotatable Bonds
7
logP
1.3253
Complexity
118.6021
TPSA (Ų)
119.15
H-Bond Donors
2
H-Bond Acceptors
9
Ring Count
4