Timonacic

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

Identification

Generic Name
Timonacic
DrugBank Accession Number
DB12856
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 133.17
Monoisotopic: 133.019749643
Chemical Formula
C4H7NO2S
Synonyms
  • ATC
  • Timonacic

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Thiazolidines / Amino acids / Thiohemiaminal derivatives / Monocarboxylic acids and derivatives / Dialkylthioethers / Dialkylamines / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Aliphatic heteromonocyclic compound / Alpha-amino acid or derivatives / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / Dialkylthioether / Hemithioaminal / Hydrocarbon derivative
show 12 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
sulfur-containing amino acid, non-proteinogenic alpha-amino acid, thiazolidinemonocarboxylic acid (CHEBI:64564) / a small molecule (CPD0-1571)
Affected organisms
Not Available

Chemical Identifiers

UNII
E5913T3IBL
CAS number
444-27-9
InChI Key
DZLNHFMRPBPULJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
IUPAC Name
1,3-thiazolidine-4-carboxylic acid
SMILES
OC(=O)C1CSCN1

References

General References
Not Available
PubChem Compound
9934
PubChem Substance
347829015
ChemSpider
9546
ChEBI
133584
ChEMBL
CHEMBL358722

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 Solubility84.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.7Chemaxon
logS-0.2ALOGPS
pKa (Strongest Acidic)2.59Chemaxon
pKa (Strongest Basic)7.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity30.82 m3·mol-1Chemaxon
Polarizability12.47 Å3Chemaxon
Number of Rings1Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-002p-9100000000-6c2626645d5d6514ef22
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1900000000-507b6abf5b80f2370737
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-6103f78feab98bdf47a5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0apv-9400000000-bffea0e092e6e0f904b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-45286d59c4a7ca5d4a4a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8687eda0c09cb27ec253
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9000000000-19ecb08cafb96ee6276e
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]-123.12778
predicted
DeepCCS 1.0 (2019)
[M+H]+125.739975
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.4635
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:45 / Updated at February 21, 2021 18:54