NAV

Tetroxoprim

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

Identification

Generic Name
Tetroxoprim
DrugBank Accession Number
DB15976
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 334.376
Monoisotopic: 334.164105204
Chemical Formula
C16H22N4O4
Synonyms
  • Tetroxoprim
  • Tetroxoprima
  • Tetroxoprime
  • Tetroxoprimum
External IDs
  • He 781
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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
J01EE06 — Sulfadiazine and tetroxoprim
Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
5R6712AY0K
CAS number
53808-87-0
InChI Key
WSWJIZXMAUYHOE-UHFFFAOYSA-N
InChI
InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
IUPAC Name
5-{[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl}pyrimidine-2,4-diamine
SMILES
COCCOC1=C(OC)C=C(CC2=C(N)N=C(N)N=C2)C=C1OC

References

General References
Not Available
ChemSpider
58910
BindingDB
50029760
RxNav
37999
ChEBI
135420
ChEMBL
CHEMBL32039
ZINC
ZINC000002020087
Wikipedia
Tetroxoprim

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 Solubility0.126 mg/mLALOGPS
logP1.14ALOGPS
logP1.24Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)17.33Chemaxon
pKa (Strongest Basic)7.16Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area114.74 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity92.55 m3·mol-1Chemaxon
Polarizability34.88 Å3Chemaxon
Number of Rings2Chemaxon
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/MSsplash10-0zi9-8009000000-7da0f0cc0e016f962980
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0029000000-99125513b136c9e3e5eb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ky0-2179000000-4d635c673e5f16f1e166
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-054o-0090000000-b5616b2ca1c4375df8c2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-6962000000-67cb5b9639c06cd98dac
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-2290000000-5c75548c58f269f4b7dc
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]-194.065414
predicted
DarkChem Lite v0.1.0
[M-H]-175.57474
predicted
DeepCCS 1.0 (2019)
[M+H]+193.671014
predicted
DarkChem Lite v0.1.0
[M+H]+177.93272
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.275914
predicted
DarkChem Lite v0.1.0
[M+Na]+184.02588
predicted
DeepCCS 1.0 (2019)

Drug created at December 03, 2020 16:04 / Updated at February 21, 2021 18:55