NAV

Melarsoprol

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

Identification

Generic Name
Melarsoprol
DrugBank Accession Number
DB12864
Background

Melarsoprol is under investigation in clinical trial NCT00330148 (Randomized Clinical Trial of Three Drug Combinations for Late-Stage Gambiense Human African Trypanosomiasis).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 398.33
Monoisotopic: 397.996471
Chemical Formula
C12H15AsN6OS2
Synonyms
  • Melarsoprol
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

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

Categories

ATC Codes
P01CD01 — Melarsoprol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Aminotriazines / 1,3,5-triazines / Heteroaromatic compounds / Trivalent organic arsenic compounds / Secondary amines / Oxygen-containing organoarsenic compounds / Organoarsenic sulfides / Organic metalloid salts / Azacyclic compounds / Primary amines
show 3 more
Substituents
1,3,5-triazine / Alcohol / Amine / Amino-1,3,5-triazine / Aminotriazine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
triazines (CHEBI:6729)
Affected organisms
Not Available

Chemical Identifiers

UNII
ZF3786Q2E8
CAS number
494-79-1
InChI Key
JCYZMTMYPZHVBF-UHFFFAOYSA-N
InChI
InChI=1S/C12H15AsN6OS2/c14-10-17-11(15)19-12(18-10)16-8-3-1-7(2-4-8)13-21-6-9(5-20)22-13/h1-4,9,20H,5-6H2,(H5,14,15,16,17,18,19)
IUPAC Name
(2-{4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]phenyl}-1,3,2-dithiarsolan-4-yl)methanol
SMILES
NC1=NC(NC2=CC=C(C=C2)[As]2SCC(CO)S2)=NC(N)=N1

References

General References
Not Available
KEGG Compound
C08001
PubChem Compound
10311
PubChem Substance
347829022
ChemSpider
9889
ChEBI
6729
ChEMBL
CHEMBL166
Wikipedia
Melarsoprol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3TerminatedTreatmentTrypanosoma Brucei Gambiense; Infection1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.804 mg/mLALOGPS
logP2.14ALOGPS
logP1.34Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.77Chemaxon
pKa (Strongest Basic)7.17Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area122.97 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity90.68 m3·mol-1Chemaxon
Polarizability36.73 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-0002-0009000000-9c5b6c54f7194affedee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0219000000-22e10f436f82ecafafae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-0c93787ec1a42f432d8e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1009000000-edd1f4a86d51b6f7404d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-1079000000-075bf7a36cba0928419c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zj3-2789000000-31d4d432ac87330aa92a
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at October 21, 2016 00:49 / Updated at February 21, 2021 18:54