NAV

Emetine

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

Identification

Generic Name
Emetine
DrugBank Accession Number
DB13393
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 480.649
Monoisotopic: 480.298807776
Chemical Formula
C29H40N2O4
Synonyms
Not Available
External IDs
  • NSC-33669
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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.
DrugInteraction
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interactions in your software
AcipimoxThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Acipimox is combined with Emetine.
Alendronic acidThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Alendronic acid is combined with Emetine.
AmiodaroneThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Amiodarone is combined with Emetine.
Amphotericin BThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Amphotericin B is combined with Emetine.
AtorvastatinThe risk or severity of myopathy, rhabdomyolysis, and myoglobinuria can be increased when Atorvastatin is combined with Emetine.
Food Interactions
Not Available

Products

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Categories

ATC Codes
P01AX02 — EmetineP01AX52 — Emetine, combinations
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as emetine alkaloids. These are alkaloids with a structure characterized by the presence of both an isoquinoline and a benzoquinolizidine nuclei.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Emetine alkaloids
Sub Class
Not Available
Direct Parent
Emetine alkaloids
Alternative Parents
Tetrahydroisoquinolines / Quinolizidines / Anisoles / Aralkylamines / Alkyl aryl ethers / Piperidines / Trialkylamines / Dialkylamines / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
Alkyl aryl ether / Amine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Emetine alkaloid / Ether / Hydrocarbon derivative
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
isoquinoline alkaloid, pyridoisoquinoline (CHEBI:4781) / Alkaloids, Isoquinoline alkaloids (C09421)
Affected organisms
Not Available

Chemical Identifiers

UNII
X8D5EPO80M
CAS number
483-18-1
InChI Key
AUVVAXYIELKVAI-CKBKHPSWSA-N
InChI
InChI=1S/C29H40N2O4/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/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
IUPAC Name
(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES
[H][C@]1(C[C@@]2([H])C[C@]3([H])N(CCC4=CC(OC)=C(OC)C=C34)C[C@]2([H])CC)NCCC2=CC(OC)=C(OC)C=C12

References

General References
Not Available
KEGG Compound
C09421
ChemSpider
9802
BindingDB
50216297
RxNav
3820
ChEBI
4781
ChEMBL
CHEMBL50588
ZINC
ZINC000003830747
PDBe Ligand
YAT
Wikipedia
Emetine
PDB Entries
8fvy

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2, 3Not Yet RecruitingTreatmentCoronavirus Disease 2019 (COVID‑19)1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Injection, solution
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00282 mg/mLALOGPS
logP4.18ALOGPS
logP4.49Chemaxon
logS-5.2ALOGPS
pKa (Strongest Basic)9.11Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.19 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity139.75 m3·mol-1Chemaxon
Polarizability54.92 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/MSsplash10-001i-0000900000-b96f53b64cfe2c1cf605
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-154c9034bc50b4cd55a0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ai-0080900000-7c23ff87b1c5a031b5ff
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0000900000-2ff201f87bfac53f6acf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00au-0351900000-e529d2a68d64db037b2f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0104900000-e1f4a82e4bbaebe2c8a0
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]-226.0670618
predicted
DarkChem Lite v0.1.0
[M-H]-216.47833
predicted
DeepCCS 1.0 (2019)
[M+H]+226.3630618
predicted
DarkChem Lite v0.1.0
[M+H]+218.37373
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.0630618
predicted
DarkChem Lite v0.1.0
[M+Na]+224.18843
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at June 12, 2020 16:53