NAV

Tucaresol

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

Identification

Generic Name
Tucaresol
DrugBank Accession Number
DB13027
Background

Tucaresol has been used in trials studying the treatment of HIV Infections.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 272.256
Monoisotopic: 272.068473486
Chemical Formula
C15H12O5
Synonyms
  • Tucaresol
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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
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interactions in your software
Calcium carbimideThe risk or severity of adverse effects can be increased when Calcium carbimide is combined with Tucaresol.
DisulfiramThe risk or severity of adverse effects can be increased when Disulfiram is combined with Tucaresol.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Hydroxybenzaldehydes
Alternative Parents
Benzoic acids / Phenoxy compounds / Phenol ethers / Benzoyl derivatives / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Vinylogous acids / Monocarboxylic acids and derivatives / Carboxylic acids
show 2 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Alkyl aryl ether / Aromatic homomonocyclic compound / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative
show 10 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JH368G5B9M
CAS number
84290-27-7
InChI Key
XEDONBRPTABQFB-UHFFFAOYSA-N
InChI
InChI=1S/C15H12O5/c16-8-12-13(17)2-1-3-14(12)20-9-10-4-6-11(7-5-10)15(18)19/h1-8,17H,9H2,(H,18,19)
IUPAC Name
4-[(2-formyl-3-hydroxyphenoxy)methyl]benzoic acid
SMILES
OC(=O)C1=CC=C(COC2=CC=CC(O)=C2C=O)C=C1

References

General References
Not Available
PubChem Compound
55223
PubChem Substance
347829161
ChemSpider
49868
ChEMBL
CHEMBL2104482
ZINC
ZINC000000010202

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHuman Immunodeficiency Virus (HIV) Infections1
1Unknown StatusTreatmentHuman Immunodeficiency Virus (HIV) Infections1

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 Solubility0.0362 mg/mLALOGPS
logP2.7ALOGPS
logP3.26Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.06Chemaxon
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area83.83 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity72.95 m3·mol-1Chemaxon
Polarizability27.14 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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05bu-3970000000-6b5c0d71428362373e9c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0673-3930000000-20f607cb626edab33394
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004s-0890000000-1ea52f19784c0e2a4e49
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05n3-4980000000-b0fef8d37679fa6d171f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-2334859c298b1e122852
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-1900000000-346149c11668cd7eed82
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9710000000-695c38acb4c1c736939c
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]-171.493728
predicted
DarkChem Lite v0.1.0
[M-H]-163.28203
predicted
DeepCCS 1.0 (2019)
[M+H]+171.965028
predicted
DarkChem Lite v0.1.0
[M+H]+165.64003
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.082128
predicted
DarkChem Lite v0.1.0
[M+Na]+171.73317
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 02:10 / Updated at February 21, 2021 18:54