Molecular Details
DICL_CP_0308152
- 2-(3-pentyldiazirin-3-yl)ethanol
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308152
PubChem CID
Molecular Formula
C8H16N2O Molecular Weight
156.229 g/mol
Synonyms/Alias
[CHEMBL111864; 3H-Diazirine-3-ethanol; 3-pentyl-; 245440-54-4; 2-(3-pentyl-3H-diazirin-3-yl)ethanol; SCHEMBL25381890; DTXSID90438474; TQP0871]
InChI Key
UFRORYJOZHLIFW-UHFFFAOYSA-N
InChI
InChI=1S/C8H16N2O/c1-2-3-4-5-8(6-7-11)9-10-8/h11H,2-7H2,1H3
IUPAC Name
2-(3-pentyldiazirin-3-yl)ethanol
CAS Number
245440-54-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
27 27 0 0 0 0 0 0 0 0999 V2000
-3.4045 0.1626 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3907 0.2484 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 -0.546...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptorsubunit alpha-9
Uniprot Accession Number
Function
Antagonist
Species
Homo sapiens (Human)
IC50
IC50: 33000 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 7.0
Holding Potential
Not specified
Temperature
4 °C
Test Method
Binding assay ([3H] 3-diazirinyloctanol)
Test Species
T. californica electric organ
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
6
logP
2.1112
Complexity
43.4318
TPSA (Ų)
44.95
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
1