Molecular Details
DICL_CP_0316888
- 5-[(3aS,4S,6aR)-2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0316888
PubChem CID
Molecular Formula
C10H19N3O2S Molecular Weight
245.348 g/mol
Synonyms/Alias
[IMI]
InChI Key
VIPMYUHFVMBSMF-QNNQFHLOSA-N
InChI
InChI=1S/C10H19N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9-10,12-13H,1-5,11H2,(H,14,15...
IUPAC Name
5-[(3aS,4S,6aR)-2-amino-2,3,3a,4,6,6a-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CAS Number
N/A (Not available)
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
-1.4999 -2.1147 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -1.0282 0.8154 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9107 0.159...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-4/beta-2
Uniprot Accession Number
Function
Agonist
Species
Gallus gallus (Chicken)
IC50
IC50: 2600 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
Not specified
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
5
logP
-0.0809
Complexity
64.1726
TPSA (Ų)
87.38
H-Bond Donors
4
H-Bond Acceptors
5
Ring Count
2