Molecular Details
DICL_CP_0332807
- 1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-fluorophenyl)urea
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0332807
PubChem CID
Molecular Formula
C18H22FN3O Molecular Weight
315.392 g/mol
Synonyms/Alias
[urea TRPV1 antagonist; 3; CHEMBL121558; SCHEMBL2723789; BDBM20471; 3-{2-[ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea]
InChI Key
UPWLIQJVALARRK-UHFFFAOYSA-N
InChI
InChI=1S/C18H22FN3O/c1-3-22(15-8-6-7-14(2)13-15)12-11-20-18(23)21-17-10-5-4-9-16(17)19/h4-10,13H,3,1...
IUPAC Name
1-[2-(N-ethyl-3-methylanilino)ethyl]-3-(2-fluorophenyl)urea
CAS Number
262294-30-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
45 46 0 0 0 0 0 0 0 0999 V2000
-2.4490 -2.5947 0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 -2.2325 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1436 -0.781...
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: 158 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
23
Rotatable Bonds
6
logP
3.7821
Complexity
92.4874
TPSA (Ų)
44.37
H-Bond Donors
2
H-Bond Acceptors
2
Ring Count
2