2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid
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Identification
- Generic Name
- 2-Amino-3-(Cystein-S-Yl)-Isoxazolidin-5-Yl-Acetic Acid
- DrugBank Accession Number
- DB04323
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 265.287
Monoisotopic: 265.073241295 - Chemical Formula
- C8H15N3O5S
- Synonyms
- Not Available
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 l-cysteine-s-conjugates. These are compounds containing L-cysteine where the thio-group is conjugated.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-cysteine-S-conjugates
- Alternative Parents
- L-alpha-amino acids / Dicarboxylic acids and derivatives / Isoxazolidines / Amino acids / Sulfenyl compounds / Oxacyclic compounds / N-organohydroxylamines / Dialkylthioethers / Carboxylic acids / Azacyclic compounds show 4 more
- Substituents
- Aliphatic heteromonocyclic compound / Alpha-amino acid / Amine / Amino acid / Azacycle / Carbonyl group / Carboxylic acid / Dialkylthioether / Dicarboxylic acid or derivatives / Hydrocarbon derivative show 16 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- L-cysteine derivative, oxazolidines (CHEBI:40173)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YLODKYYPRFTBNK-KCDKBNATSA-N
- InChI
- InChI=1S/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4+,5+,6-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-{[(3R,5R)-5-[(S)-amino(carboxy)methyl]-1,2-oxazolidin-3-yl]sulfanyl}propanoic acid
- SMILES
- [H][C@](N)(CS[C@]1([H])C[C@@]([H])(ON1)[C@]([H])(N)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753793
- PubChem Substance
- 46506139
- ChemSpider
- 16743791
- ZINC
- ZINC000006361516
- PDBe Ligand
- 5CS
- PDB Entries
- 1ox5 / 2w7t / 7d95
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 18.5 mg/mL ALOGPS logP -4.1 ALOGPS logP -6 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 1.1 Chemaxon pKa (Strongest Basic) 9.21 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 147.9 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 68.48 m3·mol-1 Chemaxon Polarizability 24.88 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 - 0.8529 Blood Brain Barrier + 0.6087 Caco-2 permeable - 0.6602 P-glycoprotein substrate Non-substrate 0.7136 P-glycoprotein inhibitor I Non-inhibitor 0.9456 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.9332 CYP450 2C9 substrate Non-substrate 0.9152 CYP450 2D6 substrate Non-substrate 0.8109 CYP450 3A4 substrate Non-substrate 0.677 CYP450 1A2 substrate Non-inhibitor 0.8185 CYP450 2C9 inhibitor Non-inhibitor 0.8285 CYP450 2D6 inhibitor Non-inhibitor 0.8902 CYP450 2C19 inhibitor Non-inhibitor 0.7838 CYP450 3A4 inhibitor Non-inhibitor 0.924 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9776 Ames test Non AMES toxic 0.6095 Carcinogenicity Non-carcinogens 0.8629 Biodegradation Not ready biodegradable 0.5566 Rat acute toxicity 2.4565 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9907 hERG inhibition (predictor II) Non-inhibitor 0.9096
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-6940000000-23c2ad5d3fdcec25618b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-a578debc35d078d51307 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufs-3910000000-74a18c0810bc53748c1e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-1950000000-30b4254ae64929386b62 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-3900000000-52a0f9ef0f76320b3e8d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00b9-9310000000-cf0544a9d417ed4129d1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-9800000000-0a5b882096ef046e48c6 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]- 154.55724 predictedDeepCCS 1.0 (2019) [M+H]+ 156.9528 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.30165 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52