Molecular Details
DICL_CP_0314054
- 2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0314054
PubChem CID
Molecular Formula
C13H19NO2 Molecular Weight
221.3 g/mol
Synonyms/Alias
[CHEMBL135636; SCHEMBL7323190; CHEMBL1180634; BDBM50061652; 2-Propylaminomethyl-chroman-7-ol; oxalic acid]
InChI Key
PEHTUJKNDCNRDK-UHFFFAOYSA-N
InChI
InChI=1S/C13H19NO2/c1-2-7-14-9-12-6-4-10-3-5-11(15)8-13(10)16-12/h3,5,8,12,14-15H,2,4,6-7,9H2,1H3
IUPAC Name
2-(propylaminomethyl)-3,4-dihydro-2H-chromen-7-ol
CAS Number
819868-62-7
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
4.0480 1.9287 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5334 0.5088 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5422 -0.548...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-6/beta-2
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 21000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.0
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([125I] alpha-Bungarotoxin)
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
2.0854
Complexity
64.0045
TPSA (Ų)
41.49
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
2