NAV

Triaziquone

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

Identification

Generic Name
Triaziquone
DrugBank Accession Number
DB13304
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 231.255
Monoisotopic: 231.100776671
Chemical Formula
C12H13N3O2
Synonyms
  • triazicuona
  • Triaziquone
External IDs
  • BAYER 3231
  • BAYER-3231
  • NSC-29215
  • RIKER 601
  • RIKER-601
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when Triaziquone is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when Triaziquone is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when Triaziquone is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when Triaziquone is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when Triaziquone is combined with Bupivacaine.
Food Interactions
Not Available

Categories

ATC Codes
L01AC02 — Triaziquone
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
P-benzoquinones
Alternative Parents
Vinylogous amides / N-vinylaziridines / Trialkylamines / Enamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic heteromonocyclic compound / Amine / Azacycle / Aziridine / Enamine / Hydrocarbon derivative / N-vinylaziridine / Organic nitrogen compound / Organic oxide / Organoheterocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
benzoquinones, aziridines (CHEBI:27090)
Affected organisms
Not Available

Chemical Identifiers

UNII
F3D5D9P25I
CAS number
68-76-8
InChI Key
PXSOHRWMIRDKMP-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3O2/c16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h7H,1-6H2
IUPAC Name
2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILES
O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1

References

General References
Not Available
KEGG Compound
C19542
ChemSpider
5999
ChEBI
27090
ChEMBL
CHEMBL313302
ZINC
ZINC000008214696
Wikipedia
Triaziquone

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 Solubility75.2 mg/mLALOGPS
logP0.26ALOGPS
logP-0.51Chemaxon
logS-0.49ALOGPS
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area43.4 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity66.2 m3·mol-1Chemaxon
Polarizability23.31 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-001i-0090000000-3801820c4bb34b3e0ac2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-071be67a3aac1203118f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-620b40c77fa0198fd095
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0490000000-ca358a56f3959362a54a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uei-0390000000-db49c6d8b991c3e92ee3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gw0-0790000000-ff59718f549245c6978d
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]-158.7545144
predicted
DarkChem Lite v0.1.0
[M-H]-152.8846
predicted
DeepCCS 1.0 (2019)
[M+H]+157.3081144
predicted
DarkChem Lite v0.1.0
[M+H]+155.28015
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.0857144
predicted
DarkChem Lite v0.1.0
[M+Na]+161.31024
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:39 / Updated at February 21, 2021 18:54