Molecular Details
DICL_CP_0309219
- 2-(3-chlorophenyl)ethanimidamide
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309219
PubChem CID
Molecular Formula
C8H9ClN2 Molecular Weight
168.627 g/mol
Synonyms/Alias
[2-(3-chlorophenyl)ethanimidamide; 55154-89-7; CHEMBL40488; 2-(3-Chloro-phenyl)-acetamidine; (3-Chlorophenyl)ethanimidamide; SCHEMBL1622220; 2-(3-Chlorophenyl)acetimidamide; DTXSID50589416; QJIUAYOJLK...
InChI Key
QJIUAYOJLKQNJV-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClN2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H3,10,11)
IUPAC Name
2-(3-chlorophenyl)ethanimidamide
CAS Number
84057-84-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
20 20 0 0 0 0 0 0 0 0999 V2000
-2.2386 -0.4170 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 0.1192 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2110 0.525...
Experimental Data
Activity Data
Target Ion Channel
5-hydroxytryptamine receptor 3A/3B/3C/3D/3E
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 1200 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Binding assay ([3H] GR-65630)
Test Species
NG-108-15 cell
Binding Information
Binding Site
extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
2
logP
1.8185
Complexity
47.0701
TPSA (Ų)
49.87
H-Bond Donors
2
H-Bond Acceptors
1
Ring Count
1