Molecular Details
DICL_CP_0351302
- 1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0351302
PubChem CID
Molecular Formula
C17H20BrN3O Molecular Weight
362.271 g/mol
Synonyms/Alias
[urea TRPV1 antagonist; 12; CHEMBL123812; BDBM20479; 1-(2-bromophenyl)-3-{2-[methyl(3-methylphenyl)amino]ethyl}urea]
InChI Key
GECSVPIMSOPKGK-UHFFFAOYSA-N
InChI
InChI=1S/C17H20BrN3O/c1-13-6-5-7-14(12-13)21(2)11-10-19-17(22)20-16-9-4-3-8-15(16)18/h3-9,12H,10-11H...
IUPAC Name
1-(2-bromophenyl)-3-[2-(N,3-dimethylanilino)ethyl]urea
CAS Number
459429-39-1
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
42 43 0 0 0 0 0 0 0 0999 V2000
-4.1786 2.8119 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3967 1.3344 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3078 0.450...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily V member 1
Uniprot Accession Number
Function
Agonist
Species
Cavia porcellus (Guinea pig)
IC50
N/A (Not available)
EC50
EC50: 40 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.2
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
22
Rotatable Bonds
5
logP
4.0154
Complexity
95.6124
TPSA (Ų)
44.37
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
2