NAV

Mesulfen

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

Identification

Generic Name
Mesulfen
DrugBank Accession Number
DB13356
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 244.37
Monoisotopic: 244.038042734
Chemical Formula
C14H12S2
Synonyms
  • Mesulfen
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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
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
P03AA03 — MesulfenD10AB05 — Mesulfen
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as thianthrenes. These are organic compounds containing a thianthrene moiety. Thianthrene is a tricyclic ring system that consists of two benzene rings fused to each other through a 1,4-dithiin ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodithiins
Sub Class
1,4-benzodithiins
Direct Parent
Thianthrenes
Alternative Parents
Diarylthioethers / Benzenoids / Hydrocarbon derivatives
Substituents
Aromatic heteropolycyclic compound / Aryl thioether / Benzenoid / Diarylthioether / Hydrocarbon derivative / Thianthrene / Thioether
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EG6V6W7WDD
CAS number
135-58-0
InChI Key
AHXDSVSZEZHDLV-UHFFFAOYSA-N
InChI
InChI=1S/C14H12S2/c1-9-3-5-11-13(7-9)15-12-6-4-10(2)8-14(12)16-11/h3-8H,1-2H3
IUPAC Name
2,7-dimethylthianthrene
SMILES
CC1=CC=C2SC3=CC(C)=CC=C3SC2=C1

References

General References
Not Available
ChemSpider
580870
RxNav
29584
ChEBI
134995
ChEMBL
CHEMBL2106968
ZINC
ZINC000000001690
Wikipedia
Mesulfen

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00192 mg/mLALOGPS
logP4.94ALOGPS
logP5.4Chemaxon
logS-5.1ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity75.45 m3·mol-1Chemaxon
Polarizability27.94 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-2390000000-89a264e8ab3c4de1d2c4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-f169944494277a88b8f2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-9748d9ecad3f3fc1563c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1090000000-b995742fd73a3310a2e0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-bb9f5511d721aeb0e6eb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9500000000-82900bec92a484b05d3c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-1940000000-0d497bb9a30b934ee248
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]-162.7186089
predicted
DarkChem Lite v0.1.0
[M-H]-152.7728
predicted
DeepCCS 1.0 (2019)
[M+H]+155.13081
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.22397
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:40 / Updated at February 21, 2021 18:54