Molecular Details
DICL_CP_0319436
- 2-[(hexylamino)methyl]-3,4-dihydro-2H-chromen-7-ol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0319436
PubChem CID
Molecular Formula
C16H25NO2 Molecular Weight
263.381 g/mol
Synonyms/Alias
[CHEMBL135222; SCHEMBL7314326; CHEMBL1180618; BDBM50061679; PD085839; 2-Hexylaminomethyl-chroman-7-ol; oxalic acid]
InChI Key
QNPXMHDZEWNMNS-UHFFFAOYSA-N
InChI
InChI=1S/C16H25NO2/c1-2-3-4-5-10-17-12-15-9-7-13-6-8-14(18)11-16(13)19-15/h6,8,11,15,17-18H,2-5,7,9-...
IUPAC Name
2-[(hexylamino)methyl]-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
44 45 0 0 0 0 0 0 0 0999 V2000
6.2359 0.8850 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5148 1.1223 2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 1.132...
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: >100000 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
19
Rotatable Bonds
7
logP
3.2557
Complexity
77.8555
TPSA (Ų)
41.49
H-Bond Donors
2
H-Bond Acceptors
3
Ring Count
2