Molecular Details
DICL_CP_0439293
- 7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0439293
PubChem CID
Molecular Formula
C23H20ClF3N4O5 Molecular Weight
524.883 g/mol
Synonyms/Alias
[Pico145; 1628287-16-0; 7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2;6-dione; CHEMBL4466522; 7-(4-Chlorobenzyl)-1-(3-hydroxypropyl)-3-methyl-8-(3-...
InChI Key
PRJHEJGMSOBHTO-UHFFFAOYSA-N
InChI
InChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(33)30(22(29)34)10-3-11-32)31(13-14-6-8-15(24)9-7-14)21(28-19)...
IUPAC Name
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CAS Number
1628287-16-0
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
56 59 0 0 0 0 0 0 0 0999 V2000
-1.3275 -2.3942 -2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 -1.6842 -1.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8000 -1.119...
Experimental Data
Activity Data
Target Ion Channel
Short transient receptor potential channel 1/4/5
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 3 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 7.2
Holding Potential
0 mV mV
Temperature
Room Temperature
Test Method
Patch-clamping
Test Species
HEK T-REx cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
36
Rotatable Bonds
8
logP
3.6717
Complexity
124.6898
TPSA (Ų)
100.51
H-Bond Donors
1
H-Bond Acceptors
9
Ring Count
4