Timonacic
Star1
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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 9934
- PubChem Substance
- 347829015
- ChemSpider
- 9546
- ChEBI
- 133584
- ChEMBL
- CHEMBL358722
Clinical Trials
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
Property Value Source Water Solubility 84.0 mg/mL ALOGPS logP -2.5 ALOGPS logP -2.7 Chemaxon logS -0.2 ALOGPS pKa (Strongest Acidic) 2.59 Chemaxon pKa (Strongest Basic) 7.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 49.33 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 30.82 m3·mol-1 Chemaxon Polarizability 12.47 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002p-9100000000-6c2626645d5d6514ef22 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-1900000000-507b6abf5b80f2370737 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-6103f78feab98bdf47a5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0apv-9400000000-bffea0e092e6e0f904b8 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-45286d59c4a7ca5d4a4a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-8687eda0c09cb27ec253 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4j-9000000000-19ecb08cafb96ee6276e Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 123.12778 predictedDeepCCS 1.0 (2019) [M+H]+ 125.739975 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.4635 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:45 / Updated at February 21, 2021 18:54