Molecular Details
DICL_CP_0307977
- 2-(3-methylphenyl)guanidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0307977
PubChem CID
Molecular Formula
C8H11N3 Molecular Weight
149.197 g/mol
Synonyms/Alias
[1-(3-methylphenyl)guanidine; 45954-03-8; 2-(3-methylphenyl)guanidine; N-(3-methylphenyl)guanidine; N-m-Tolyl-guanidine; CHEMBL295000; 1-(m-tolyl)guanidine; nitric acid compound with N-(3-methylphenyl...
InChI Key
YDJVDZNVDRVRGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3/c1-6-3-2-4-7(5-6)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
IUPAC Name
2-(3-methylphenyl)guanidine
CAS Number
1453097-13-6
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
22 22 0 0 0 0 0 0 0 0999 V2000
-2.7848 -1.3992 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 -0.2675 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5376 -0.263...
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: 6520 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
1
logP
0.8999
Complexity
46.6488
TPSA (Ų)
64.4
H-Bond Donors
2
H-Bond Acceptors
1
Ring Count
1