(S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid
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Identification
- Generic Name
- (S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid
- DrugBank Accession Number
- DB04182
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 267.299
Monoisotopic: 267.077657971 - Chemical Formula
- C9H17NO6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism US-ribosylhomocysteine lyase Not Available Bacillus subtilis (strain 168) - 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
- Thia fatty acids / Hydroxy fatty acids / Acyloins / Beta-hydroxy ketones / Monosaccharides / Alpha-hydroxy ketones / Secondary alcohols / Amino acids / Sulfenyl compounds / Polyols show 7 more
- Substituents
- Acyloin / Alcohol / Aliphatic acyclic compound / Alpha-hydroxy ketone / Amine / Amino acid / Beta-hydroxy ketone / Carbonyl group / Carboxylic acid / Dialkylthioether show 22 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QFXXRJSDEMCBPH-ARDNSNSESA-N
- InChI
- InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7+,8-/m0/s1
- IUPAC Name
- (2S)-2-amino-4-{[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid
- SMILES
- [H][C@](N)(CCSC[C@@]([H])(O)[C@@]([H])(O)C(=O)CO)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288675
- PubChem Substance
- 46508110
- ChemSpider
- 4450788
- ZINC
- ZINC000012504198
- PDBe Ligand
- KRI
- PDB Entries
- 1ycl
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 21.3 mg/mL ALOGPS logP -2.6 ALOGPS logP -4.6 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 1.87 Chemaxon pKa (Strongest Basic) 9.48 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 141.08 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 61.13 m3·mol-1 Chemaxon Polarizability 26.08 Å3 Chemaxon Number of Rings 0 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 + 0.6708 Blood Brain Barrier - 0.7197 Caco-2 permeable - 0.7831 P-glycoprotein substrate Non-substrate 0.5589 P-glycoprotein inhibitor I Non-inhibitor 0.9302 P-glycoprotein inhibitor II Non-inhibitor 0.9553 Renal organic cation transporter Non-inhibitor 0.9061 CYP450 2C9 substrate Non-substrate 0.8856 CYP450 2D6 substrate Non-substrate 0.8316 CYP450 3A4 substrate Non-substrate 0.7407 CYP450 1A2 substrate Non-inhibitor 0.6291 CYP450 2C9 inhibitor Non-inhibitor 0.8978 CYP450 2D6 inhibitor Non-inhibitor 0.8862 CYP450 2C19 inhibitor Non-inhibitor 0.8678 CYP450 3A4 inhibitor Non-inhibitor 0.9042 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9898 Ames test Non AMES toxic 0.7294 Carcinogenicity Non-carcinogens 0.9418 Biodegradation Ready biodegradable 0.7785 Rat acute toxicity 1.7225 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9493 hERG inhibition (predictor II) Non-inhibitor 0.8905
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-9440000000-69959ae294616b0552de Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fsr-4980000000-b0efefc124cb1c460176 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00yi-5900000000-41ac411ce512da98f364 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0w29-4900000000-3812a60ece0aa28f27a4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05gi-9500000000-73a42f8d40a10842ad3d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d6bbdee6dce714452320 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-d183acef6da116f0a024 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]- 153.08237 predictedDeepCCS 1.0 (2019) [M+H]+ 155.4405 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.66806 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsS-ribosylhomocysteine lyase
- Kind
- Protein
- Organism
- Bacillus subtilis (strain 168)
- Pharmacological action
- Unknown
- General Function
- S-ribosylhomocysteine lyase activity
- Specific Function
- Involved in the synthesis of autoinducer 2 (AI-2) which is secreted by bacteria and is used to communicate both the cell density and the metabolic potential of the environment. The regulation of ge...
- Gene Name
- luxS
- Uniprot ID
- O34667
- Uniprot Name
- S-ribosylhomocysteine lyase
- Molecular Weight
- 17714.11 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52