Identification
- Generic Name
- 2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine
- DrugBank Accession Number
- DB01635
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine (DB01635)
- Weight
- Average: 161.222
Monoisotopic: 161.051049291 - Chemical Formula
- C6H11NO2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 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 (CHEBI:39764)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OCQICQZUUHJWGZ-BYPYZUCNSA-N
- InChI
- InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
- IUPAC Name
- (4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid
- SMILES
- CC1(C)N[C@@H](CS1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 676443
- PubChem Substance
- 46505762
- ChemSpider
- 589155
- ChEBI
- 39764
- ChEMBL
- CHEMBL1229967
- ZINC
- ZINC000000039541
- PDBe Ligand
- 2MT
- PDB Entries
- 1sbu
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 31.9 mg/mL ALOGPS logP -1.3 ALOGPS logP -2 Chemaxon logS -0.7 ALOGPS pKa (Strongest Acidic) 2.97 Chemaxon pKa (Strongest Basic) 7.75 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 40.5 m3·mol-1 Chemaxon Polarizability 15.9 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 + 0.8771 Blood Brain Barrier + 0.793 Caco-2 permeable - 0.6037 P-glycoprotein substrate Non-substrate 0.5187 P-glycoprotein inhibitor I Non-inhibitor 0.9723 P-glycoprotein inhibitor II Non-inhibitor 0.9968 Renal organic cation transporter Non-inhibitor 0.9188 CYP450 2C9 substrate Non-substrate 0.8364 CYP450 2D6 substrate Non-substrate 0.7911 CYP450 3A4 substrate Non-substrate 0.6175 CYP450 1A2 substrate Non-inhibitor 0.7519 CYP450 2C9 inhibitor Non-inhibitor 0.8876 CYP450 2D6 inhibitor Non-inhibitor 0.9275 CYP450 2C19 inhibitor Non-inhibitor 0.8502 CYP450 3A4 inhibitor Non-inhibitor 0.9715 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9725 Ames test Non AMES toxic 0.864 Carcinogenicity Non-carcinogens 0.9211 Biodegradation Not ready biodegradable 0.616 Rat acute toxicity 2.0868 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9992 hERG inhibition (predictor II) Non-inhibitor 0.9494
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 131.8258891 predictedDarkChem Lite v0.1.0 [M-H]- 126.23562 predictedDeepCCS 1.0 (2019) [M+H]+ 132.6798891 predictedDarkChem Lite v0.1.0 [M+H]+ 130.06378 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.0779891 predictedDarkChem Lite v0.1.0 [M+Na]+ 139.2064 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51