Molecular Details
DICL_CP_0310801
- (3S)-3-butyl-3H-2-benzofuran-1-one
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0310801
PubChem CID
Molecular Formula
C12H14O2 Molecular Weight
190.242 g/mol
Synonyms/Alias
[(3S)-BUTYLPHTHALIDE; 3413-15-8; L-Butylphthalide; 1(3H)-Isobenzofura; 3-butyl-; (S)-; Butylphthalide; (S)-; (3S)-3-BUTYL-3H-2-BENZOFURAN-1-ONE; 1XH7JED512; (S)-3-butylisobenzofuran-1(3H)-one; 1(3H)-I...
InChI Key
HJXMNVQARNZTEE-NSHDSACASA-N
InChI
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
IUPAC Name
(3S)-3-butyl-3H-2-benzofuran-1-one
CAS Number
128-62-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
14 15 0 0 0 0 0 0 0 0999 V2000
-5.7711 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4608 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 -0...
Experimental Data
Activity Data
Target Ion Channel
Two-pore domain potassium channel subfamily K member 2
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 60 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 7.4
Holding Potential
−80 to 60 mV mV
Temperature
23–25 °C
Test Method
Patch-clamping
Test Species
CHO cell (Chinese hamster ovary cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
14
Rotatable Bonds
3
logP
3.0883
Complexity
54.1235
TPSA (Ų)
26.3
H-Bond Donors
0
H-Bond Acceptors
2
Ring Count
2