Molecular Details
DICL_CP_0317847
- 1-methyl-1,2-bis(2-methylphenyl)guanidine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0317847
PubChem CID
Molecular Formula
C16H19N3 Molecular Weight
253.349 g/mol
Synonyms/Alias
[CHEMBL412674; BDBM50043966; N-Methyl-N;N-di-o-tolyl-guanidine]
InChI Key
FDEHMIBVXKPWOT-UHFFFAOYSA-N
InChI
InChI=1S/C16H19N3/c1-12-8-4-6-10-14(12)18-16(17)19(3)15-11-7-5-9-13(15)2/h4-11H,1-3H3,(H2,17,18)
IUPAC Name
1-methyl-1,2-bis(2-methylphenyl)guanidine
CAS Number
1447718-59-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
38 39 0 0 0 0 0 0 0 0999 V2000
-2.8063 -0.2606 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0100 0.3126 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3076 0.642...
Experimental Data
Activity Data
Target Ion Channel
Glutamate receptor ionotropic subunit NMDA 1; delta receptor)
Uniprot Accession Number
Function
Antagonist
Species
Rattus norvegicus (Rat)
IC50
IC50: 6280 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
0 °C
Test Method
Binding assay ([3H] N,N-di-o-tolylguanidine)
Test Species
rat brain membranes
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
19
Rotatable Bonds
2
logP
3.386
Complexity
82.0434
TPSA (Ų)
41.62
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
2