Molecular Details
DICL_CP_0315884
- 4-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]phenol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0315884
PubChem CID
Molecular Formula
C13H19NOS Molecular Weight
237.368 g/mol
Synonyms/Alias
[SIB-1553A; CHEMBL47850; 4-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]phenol; SIB 1553A; 191611-76-4; 2-[2-(4-Hydroxyphenyl)thioethyl]-1-methylpyrrolidine; TF4A9P6T8R; 4-(2-(1-METHYLPYRROLIDIN-2-YL)ETH...
InChI Key
NVZGJSVPOOILDI-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NOS/c1-14-9-2-3-11(14)8-10-16-13-6-4-12(15)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3
IUPAC Name
4-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]phenol
CAS Number
191611-76-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
35 36 0 0 0 0 0 0 0 0999 V2000
-2.8036 -0.6962 -2.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -0.0938 -0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9267 -0.389...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 110000 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
Not specified
Temperature
25 °C
Test Method
Binding assay ([3H] (-)-Nicotine)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
16
Rotatable Bonds
4
logP
2.9686
Complexity
69.0998
TPSA (Ų)
23.47
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
2