NAV

Topramezone

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

Identification

Generic Name
Topramezone
DrugBank Accession Number
DB14826
Background

Topramezone is under investigation in clinical trial NCT00559520 (The Role of Preoperative Oral Immunonutrition in Major Vascular Surgery).

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 363.39
Monoisotopic: 363.088891833
Chemical Formula
C16H17N3O5S
Synonyms
Not Available
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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

Products

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International/Other Brands
Armezon / Impact

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
W4934JAQ65
CAS number
210631-68-8
InChI Key
IYMLUHWAJFXAQP-UHFFFAOYSA-N
InChI
InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
IUPAC Name
4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-1-methyl-1H-pyrazol-5-ol
SMILES
CN1N=CC(C(=O)C2=C(C)C(C3=NOCC3)=C(C=C2)S(C)(=O)=O)=C1O

References

General References
Not Available
ChemSpider
11388586
ChEBI
131999
ChEMBL
CHEMBL2272076
ZINC
ZINC000101094494

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 Solubility0.662 mg/mLALOGPS
logP1.13ALOGPS
logP1.53Chemaxon
logS-2.7ALOGPS
pKa (Strongest Acidic)3.62Chemaxon
pKa (Strongest Basic)1.78Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area110.85 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity102.66 m3·mol-1Chemaxon
Polarizability35.91 Å3Chemaxon
Number of Rings3Chemaxon
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/MSsplash10-03di-0009000000-3ab23ca7387962d1c5a2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2049000000-87c91bdd117b08304862
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0049000000-eb53046b3dfc217aa7b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06xx-1049000000-0518cbfb88668fa22674
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-055r-1955000000-0a25b529625d90393508
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05yr-7489000000-a415b82324a58720e6dd
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]-184.5698684
predicted
DarkChem Lite v0.1.0
[M-H]-194.9682345
predicted
DarkChem Lite v0.1.0
[M-H]-182.83742
predicted
DeepCCS 1.0 (2019)
[M+H]+186.1285093
predicted
DarkChem Lite v0.1.0
[M+H]+195.0151345
predicted
DarkChem Lite v0.1.0
[M+H]+185.19542
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.749537
predicted
DarkChem Lite v0.1.0
[M+Na]+195.4534345
predicted
DarkChem Lite v0.1.0
[M+Na]+192.34021
predicted
DeepCCS 1.0 (2019)

Drug created at May 20, 2019 14:29 / Updated at June 12, 2020 16:53