Molecular Details
DICL_CP_0309002
- 2-(3-methoxyphenyl)guanidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309002
PubChem CID
Molecular Formula
C8H11N3O Molecular Weight
165.196 g/mol
Synonyms/Alias
[1-(3-methoxyphenyl)guanidine; 57004-60-1; N-(3-Methoxy-phenyl)-guanidine; N-(3-methoxyphenyl)guanidine; 2-(3-methoxyphenyl)guanidine; CHEMBL43459; MFCD04973396; MLS000731350; SMR000309625; amino(3-me...
InChI Key
GHJPWSGXHWIAEQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3O/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
IUPAC Name
2-(3-methoxyphenyl)guanidine
CAS Number
81403-80-7
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
23 23 0 0 0 0 0 0 0 0999 V2000
4.1271 0.3554 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 0.5124 1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 0.344...
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: 1600 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
12
Rotatable Bonds
2
logP
0.6001
Complexity
48.4638
TPSA (Ų)
73.63
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
1