Molecular Details
DICL_CP_0315708
- 4-(1H-indol-3-ylsulfanyl)butanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315708
PubChem CID
Molecular Formula
C12H13NO2S Molecular Weight
235.308 g/mol
Synonyms/Alias
[4-(1H-Indol-3-ylsulfanyl)-butyric acid; 187030-13-3; 4-(1H-indol-3-ylsulfanyl)butanoic acid; 4-((1H-Indol-3-yl)thio)butanoic acid; SCHEMBL10852199; DTXSID501297950; 4-(3-indolylsulfanyl)butanoic acid...
InChI Key
NQJFDFYPIHKGRV-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO2S/c14-12(15)6-3-7-16-11-8-13-10-5-2-1-4-9(10)11/h1-2,4-5,8,13H,3,6-7H2,(H,14,15)
IUPAC Name
4-(1H-indol-3-ylsulfanyl)butanoic acid
CAS Number
1782070-21-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
29 30 0 0 0 0 0 0 0 0999 V2000
-3.5239 2.0238 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3926 1.1171 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0141 -0.225...
Experimental Data
Activity Data
Target Ion Channel
Amiloride-sensitive sodium channel alpha/beta/gamma (epithelial sodium channel (ENaC))
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
EC50: 8109 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
−60 mV mV
Temperature
27 °C
Test Method
Patch-clamping
Test Species
HEK293T cell (Homo sapiens embryonic kidney 293T cell)
Binding Information
Binding Site
Transmembrane domain
Binding Site Residue
amiloride binding site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
5
logP
3.1248
Complexity
65.8925
TPSA (Ų)
53.09
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
2