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Dimethoxanate

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

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Identification

Generic Name
Dimethoxanate
DrugBank Accession Number
DB13794
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 358.46
Monoisotopic: 358.13511375
Chemical Formula
C19H22N2O3S
Synonyms
  • Dimethoxanate
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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
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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
R05DB28 — Dimethoxanate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzothiazines
Sub Class
Phenothiazines
Direct Parent
Phenothiazines
Alternative Parents
Diarylthioethers / Benzenoids / 1,4-thiazines / Carbamate esters / Trialkylamines / Organic carbonic acids and derivatives / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Amine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Benzenoid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Dialkyl ether / Diarylthioether
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1E3KG5FWDB
CAS number
477-93-0
InChI Key
OOVJCSPCMCAXEX-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3
IUPAC Name
2-[2-(dimethylamino)ethoxy]ethyl 10H-phenothiazine-10-carboxylate
SMILES
CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC2=CC=CC=C12

References

General References
Not Available
ChemSpider
10165
RxNav
121069
ChEBI
135517
ChEMBL
CHEMBL2110862
ZINC
ZINC000001678301
Wikipedia
Dimethoxanate

Clinical Trials

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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 Solubility0.0218 mg/mLALOGPS
logP3.1ALOGPS
logP3.54Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)8.87Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area42.01 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity101.13 m3·mol-1Chemaxon
Polarizability39.53 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a6r-9240000000-d6ac1fb1116d7000a134
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1109000000-2ccbea479c34ee599ed5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0550-2191000000-abb8b1966c99ba38c5de
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vo-2093000000-fb4433195d8a112a0a17
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06r2-9651000000-6ad8677f617f634af01a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-3090000000-15b4bd9353e01339c254
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-1910000000-d511367eed70118344d9
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]-172.22777
predicted
DeepCCS 1.0 (2019)
[M+H]+174.58577
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.67891
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:48 / Updated at February 21, 2021 18:54