Molecular Details
DICL_CP_0354670
- methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0354670
PubChem CID
Molecular Formula
C22H28N2O3 Molecular Weight
368.477 g/mol
Synonyms/Alias
[Voacangine; Carbomethoxyibogaine; (-)-Voacangine; 510-22-5; CHEMBL182120; 12-Methoxyibogamine-18-carboxylic acid methyl ester; methyl (1S;15S;17S;18S)-17-ethyl-7-methoxy-3;13-diazapentacyclo[13.3.1.0...
InChI Key
MMAYTCMMKJYIAM-RUGRQLENSA-N
InChI
InChI=1S/C22H28N2O3/c1-4-14-9-13-11-22(21(25)27-3)19-16(7-8-24(12-13)20(14)22)17-10-15(26-2)5-6-18(1...
IUPAC Name
methyl (1S,15S,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
CAS Number
510-22-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
55 59 0 0 0 0 0 0 0 0999 V2000
4.0573 2.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8437 -0.397...
Experimental Data
Activity Data
Target Ion Channel
Transient receptor potential cation channel subfamily M member 8
Uniprot Accession Number
Function
Antagonist
Species
Mus musculus (Mouse)
IC50
IC50: 9000 (against menthol) 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
25 °C
Test Method
Fluorometric Imaging Plate Reader (FLIPR) Membrane Potential Assay
Test Species
T-REx HEK cell
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
against menthol
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
27
Rotatable Bonds
3
logP
3.2638
Complexity
104.1147
TPSA (Ų)
54.56
H-Bond Donors
1
H-Bond Acceptors
4
Ring Count
6