NAV

Tretamine

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

Identification

Generic Name
Tretamine
DrugBank Accession Number
DB14031
Background

Toxic alkylating agent used in industry; also as antineoplastic and research tool to produce chromosome aberrations and cancers.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 204.237
Monoisotopic: 204.11234441
Chemical Formula
C9H12N6
Synonyms
  • 2,4,6-tri(1-aziridinyl)-1,3,5-triazine
  • 2,4,6-tris(1-aziridinyl)-1,3,5-triazine
  • 2,4,6-tris(1-aziridinyl)-s-triazine
  • 2,4,6-tris(aziridin-1-yl)-1,3,5-triazine
  • TEM
  • Tretamina
  • Tretamine
  • Tretaminum
  • Triaethylenmelamin
  • Triethylenemelamine
  • Trisaziridinyltriazine
External IDs
  • DRP 859025
  • M 9500
  • M-9500
  • R 246
  • R-246
  • SK 1133
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" 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.
DrugInteraction
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interactions in your software
AcebutololTretamine may increase the bradycardic activities of Acebutolol.
AcetylcholineThe risk or severity of adverse effects can be increased when Tretamine is combined with Acetylcholine.
AclidiniumTretamine may increase the neuromuscular blocking activities of Aclidinium.
AmantadineThe therapeutic efficacy of Amantadine can be decreased when used in combination with Tretamine.
AmbroxolThe risk or severity of methemoglobinemia can be increased when Tretamine is combined with Ambroxol.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
F7IY6HZG9D
CAS number
51-18-3
InChI Key
IUCJMVBFZDHPDX-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N6/c1-2-13(1)7-10-8(14-3-4-14)12-9(11-7)15-5-6-15/h1-6H2
IUPAC Name
tris(aziridin-1-yl)-1,3,5-triazine
SMILES
C1CN1C1=NC(=NC(=N1)N1CC1)N1CC1

References

General References
Not Available
KEGG Compound
C07642
ChemSpider
5594
ChEBI
27919
ChEMBL
CHEMBL502384
ZINC
ZINC000001530868
Wikipedia
Triethylenemelamine

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility10.1 mg/mLALOGPS
logP1.08ALOGPS
logP1.7Chemaxon
logS-1.3ALOGPS
pKa (Strongest Basic)8.48Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area47.7 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity59.74 m3·mol-1Chemaxon
Polarizability20.89 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-0a4i-0090000000-7e5068f7e6523d2e738d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-72e076be1c5c3c864e42
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-db93e5a0f53e4d9459ea
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w29-0690000000-aa2b300b0851541ca4dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0adi-0950000000-064fa9025ab44ffcb28b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ko-9700000000-8b2022f3dc7ea1385caa
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]-155.1628281
predicted
DarkChem Lite v0.1.0
[M-H]-144.34233
predicted
DeepCCS 1.0 (2019)
[M+H]+155.6298281
predicted
DarkChem Lite v0.1.0
[M+H]+146.73788
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.3227281
predicted
DarkChem Lite v0.1.0
[M+Na]+152.6504
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cholinesterase
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Inhibitor
General Function
Identical protein binding
Specific Function
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name
BCHE
Uniprot ID
P06276
Uniprot Name
Cholinesterase
Molecular Weight
68417.575 Da
References
  1. Griffin J. and D'Arcy P. (1997). A manual of adverse drug interactions (5th ed.). Elsevier. [ISBN:0-444-82406-5]

Drug created at May 16, 2018 15:26 / Updated at February 21, 2021 18:54