Melarsoprol

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

Identification

Name
Melarsoprol
Accession Number
DB12864
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
ZF3786Q2E8
CAS number
494-79-1
Weight
Average: 398.33
Monoisotopic: 397.996471
Chemical Formula
C12H15AsN6OS2
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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C08001
PubChem Compound
10311
PubChem Substance
347829022
ChemSpider
9889
ChEBI
6729
ChEMBL
CHEMBL166
Wikipedia
Melarsoprol
ATC Codes
P01CD01 — Melarsoprol

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
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aniline or substituted anilines / Amino-1,3,5-triazine / Aminotriazine / Triazine / 1,3,5-triazine / Heteroaromatic compound / Trivalent organic arsenic compound / Secondary amine / Organoheterocyclic compound / Oxygen-containing organoarsenic compound
show 17 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
triazines (CHEBI:6729)

Drug created on October 20, 2016 18:49 / Updated on November 02, 2018 07:30