Molecular Details
DICL_CP_0340384
- methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0340384
PubChem CID
Molecular Formula
C21H24N2O2 Molecular Weight
336.435 g/mol
Synonyms/Alias
[Catharanthine; 2468-21-5; Catharanthin; Catharanthine Base; (+)-Catharanthine; (+)-3;4-Didehydrocoronaridine; WT0YJV846J; Ibogamine-18-carboxylic acid; 3;4-didehydro-; methyl ester; (2alpha;5beta;6al...
InChI Key
CMKFQVZJOWHHDV-NQZBTDCJSA-N
InChI
InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-1...
IUPAC Name
methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
CAS Number
2468-21-5
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
49 53 0 0 0 0 0 0 0 0999 V2000
-4.1776 -0.9525 1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7057 -1.3418 0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 -0.354...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2
Uniprot Accession Number
Function
Agonist
Species
Mus musculus (Mouse)
IC50
N/A (Not available)
EC50
EC50: 14400 nM
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.5
Holding Potential
Not specified
Temperature
22–25 °C
Test Method
Binding assay ([3H] Flunitrazepam)
Test Species
Not specified
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
benzodiazepine site
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
25
Rotatable Bonds
2
logP
3.1753
Complexity
97.5387
TPSA (Ų)
45.33
H-Bond Donors
1
H-Bond Acceptors
3
Ring Count
6