2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid
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Identification
- Generic Name
- 2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid
- DrugBank Accession Number
- DB01974
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 263.271
Monoisotopic: 263.057591231 - Chemical Formula
- C8H13N3O5S
- 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 / Isoxazolines / 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
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BKLXHXYNMPKLBR-LFRDXLMFSA-N
- InChI
- InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1
- IUPAC Name
- (2R)-2-amino-3-{[(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid
- SMILES
- [H][C@](N)(CS[C@@]1([H])NOC(=C1)[C@]([H])(N)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753762
- PubChem Substance
- 46508703
- ChemSpider
- 16743770
- ZINC
- ZINC000006361271
- PDBe Ligand
- 143
- PDB Entries
- 1jvn / 1kee
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 11.2 mg/mL ALOGPS logP -4.1 ALOGPS logP -6.3 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 0.96 Chemaxon pKa (Strongest Basic) 9.14 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 70.27 m3·mol-1 Chemaxon Polarizability 24.78 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 - 0.6362 Blood Brain Barrier + 0.569 Caco-2 permeable - 0.6316 P-glycoprotein substrate Non-substrate 0.7334 P-glycoprotein inhibitor I Non-inhibitor 0.9315 P-glycoprotein inhibitor II Non-inhibitor 0.9969 Renal organic cation transporter Non-inhibitor 0.9372 CYP450 2C9 substrate Non-substrate 0.9237 CYP450 2D6 substrate Non-substrate 0.8137 CYP450 3A4 substrate Non-substrate 0.6939 CYP450 1A2 substrate Non-inhibitor 0.7619 CYP450 2C9 inhibitor Non-inhibitor 0.7668 CYP450 2D6 inhibitor Non-inhibitor 0.8916 CYP450 2C19 inhibitor Non-inhibitor 0.7478 CYP450 3A4 inhibitor Non-inhibitor 0.9249 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9564 Ames test Non AMES toxic 0.5675 Carcinogenicity Non-carcinogens 0.8396 Biodegradation Ready biodegradable 0.5551 Rat acute toxicity 2.4765 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9884 hERG inhibition (predictor II) Non-inhibitor 0.9333
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-4930000000-3d8377295770c6a1b835 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0190000000-52dd58e018c8156b27e7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004j-6920000000-84f02eff159c21f7dee9 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01si-0910000000-cc426c39d9cb84e8673f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0kl1-5900000000-7192f91096d13c12395b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-9700000000-06fd183ad2b723a63c06 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-6900000000-35311a3614e34d974f7a 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]- 156.84225 predictedDeepCCS 1.0 (2019) [M+H]+ 159.22015 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.67757 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52