Dehydroemetine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Dehydroemetine
Accession Number
DB13865
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-131546 / RO 1-9334/19 / RO-1-9334/19 / RO-1933419
Categories
UNII
7S79QT1T91
CAS number
4914-30-1
Weight
Average: 478.633
Monoisotopic: 478.283157712
Chemical Formula
C29H38N2O4
InChI Key
XXLZPUYGHQWHRN-RPBOFIJWSA-N
InChI
InChI=1S/C29H38N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,24-25,30H,6-12,17H2,1-5H3/t24-,25+/m1/s1
IUPAC Name
(1R)-1-{[(11bS)-3-ethyl-9,10-dimethoxy-1H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES
[H][C@@]12CC(C[C@H]3NCCC4=C3C=C(OC)C(OC)=C4)=C(CC)CN1CCC1=C2C=C(OC)C(OC)=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D00828
KEGG Compound
C07996
ChemSpider
19773
ChEBI
4363
ChEMBL
CHEMBL1697741
Wikipedia
Dehydroemetine
ATC Codes
P01AX09 — Dehydroemetine

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0078 mg/mLALOGPS
logP3.73ALOGPS
logP4.12ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)9.04ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.19 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity140.26 m3·mol-1ChemAxon
Polarizability55.35 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrahydroisoquinolines
Sub Class
Not Available
Direct Parent
Tetrahydroisoquinolines
Alternative Parents
Anisoles / Aralkylamines / Alkyl aryl ethers / Trialkylamines / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Tetrahydroisoquinoline / Anisole / Alkyl aryl ether / Aralkylamine / Benzenoid / Tertiary amine / Tertiary aliphatic amine / Secondary amine / Ether / Secondary aliphatic amine
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
isoquinolines (CHEBI:4363)

Drug created on June 27, 2017 14:11 / Updated on September 02, 2019 20:08