L-thioproline
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Identification
- Generic Name
- L-thioproline
- DrugBank Accession Number
- DB02846
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 133.169
Monoisotopic: 133.019749163 - Chemical Formula
- C4H7NO2S
- Synonyms
- (4R)-4-Thiazolidinecarboxylic acid
- (R)-(-)-4-Thiazolidinecarboxylic acid
- (R)-4-Thiazolidinecarboxylic acid
- 4-thiaproline
- L-thiaproline
- L-Thiazolidine-4-carboxylic acid
- Thiazolidinecarboxylic acid
- γ-thioproline
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAnnexin A5 Not Available Humans - 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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- 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 / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / Dialkylthioether / Hemithioaminal / Hydrocarbon derivative / L-alpha-amino acid show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- thiazolidinemonocarboxylic acid, thioproline (CHEBI:45171)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KL096K0KXL
- CAS number
- 2756-91-4
- InChI Key
- DZLNHFMRPBPULJ-VKHMYHEASA-N
- InChI
- InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1
- IUPAC Name
- (4R)-1,3-thiazolidine-4-carboxylic acid
- SMILES
- [H][C@]1(CSCN1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 93176
- PubChem Substance
- 46508931
- ChemSpider
- 84120
- BindingDB
- 50357232
- ChEBI
- 45171
- ChEMBL
- CHEMBL1235440
- ZINC
- ZINC000000967473
- PDBe Ligand
- PRS
- PDB Entries
- 1sav / 2ww7 / 5ff3 / 5uu2 / 5uu4 / 6xp2
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- 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
Property Value Probability Human Intestinal Absorption + 0.9058 Blood Brain Barrier + 0.8638 Caco-2 permeable - 0.5897 P-glycoprotein substrate Substrate 0.5362 P-glycoprotein inhibitor I Non-inhibitor 0.9812 P-glycoprotein inhibitor II Non-inhibitor 0.9949 Renal organic cation transporter Non-inhibitor 0.8611 CYP450 2C9 substrate Non-substrate 0.9076 CYP450 2D6 substrate Non-substrate 0.7776 CYP450 3A4 substrate Non-substrate 0.7665 CYP450 1A2 substrate Non-inhibitor 0.8313 CYP450 2C9 inhibitor Non-inhibitor 0.9219 CYP450 2D6 inhibitor Non-inhibitor 0.9242 CYP450 2C19 inhibitor Non-inhibitor 0.8693 CYP450 3A4 inhibitor Non-inhibitor 0.9832 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9804 Ames test Non AMES toxic 0.9132 Carcinogenicity Non-carcinogens 0.9319 Biodegradation Ready biodegradable 0.5445 Rat acute toxicity 2.1981 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9724 hERG inhibition (predictor II) Non-inhibitor 0.95
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 120.0338541 predictedDarkChem Lite v0.1.0 [M-H]- 122.50085 predictedDeepCCS 1.0 (2019) [M+H]+ 121.1569541 predictedDarkChem Lite v0.1.0 [M+H]+ 125.37031 predictedDeepCCS 1.0 (2019) [M+Na]+ 120.2298541 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.34032 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAnnexin A5
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipid binding
- Specific Function
- This protein is an anticoagulant protein that acts as an indirect inhibitor of the thromboplastin-specific complex, which is involved in the blood coagulation cascade.
- Gene Name
- ANXA5
- Uniprot ID
- P08758
- Uniprot Name
- Annexin A5
- Molecular Weight
- 35936.375 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52