NAV

Dehydroemetine

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

Identification

Generic Name
Dehydroemetine
DrugBank Accession Number
DB13865
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 478.633
Monoisotopic: 478.283157712
Chemical Formula
C29H38N2O4
Synonyms
  • Dehydroemetine
External IDs
  • NSC-131546
  • RO 1-9334/19
  • RO-1-9334/19
  • RO-1933419
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

Categories

ATC Codes
P01AX09 — Dehydroemetine
Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Alkyl aryl ether / Amine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Ether / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
isoquinolines (CHEBI:4363)
Affected organisms
Not Available

Chemical Identifiers

UNII
7S79QT1T91
CAS number
4914-30-1
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

References

General References
Not Available
KEGG Drug
D00828
KEGG Compound
C07996
ChemSpider
19773
RxNav
3142
ChEBI
4363
ChEMBL
CHEMBL1697741
ZINC
ZINC000004097449
Wikipedia
Dehydroemetine

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-1f94e60f4e453e4e1f57
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-00e771b31665771b7353
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0010900000-0a84d3a2849055c8e434
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0030900000-0089dd703c7c7241cd26
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ai-0132900000-54f673056a6a05743dde
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0291500000-0d8bbd49e31bb42e4337
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.38145
predicted
DeepCCS 1.0 (2019)
[M+H]+215.77702
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.74141
predicted
DeepCCS 1.0 (2019)

Drug created at June 27, 2017 20:11 / Updated at February 21, 2021 18:54