This drug entry is astuband 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
-
Structure for Melarsoprol (DB12864)
- Weight
-
Average: 398.33
Monoisotopic: 397.996471 - Chemical Formula
- C12H15AsN6OS2
- Synonyms
-
- Melarsoprol
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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 outcomesWith structured adverse effects data, including:blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" 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
- P01CD01 — Melarsoprol
- Drug Categories
- Chemical TaxonomyProvided byClassyfire
-
- 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
- 苯环型的
- 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
- External Links
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count 3 Terminated Treatment Trypanosoma Brucei Gambiense; Infection 1
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
-
Property Value Source Water Solubility 0.804 mg/mL ALOGPS logP 2.14 ALOGPS logP 1.34 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 12.77 Chemaxon pKa (Strongest Basic) 7.17 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 122.97 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 90.68 m3·mol-1 Chemaxon 极化率 36.73 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
-
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at October 21, 2016 00:49 / Updated at February 21, 2021 18:54