5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol
Star0
Identification
- Generic Name
- 5-(3-Amino-4,4-Dihyroxy-Butylsulfanylmethyl)-Tetrahydro-Furan-2,3,4-Triol
- DrugBank Accession Number
- DB02321
- 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
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
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 pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Pentoses
- Alternative Parents
- L-alpha-amino acids / Thia fatty acids / Heterocyclic fatty acids / Hydroxy fatty acids / Tetrahydrofurans / 1,2-diols / Secondary alcohols / Amino acids / Hemiacetals / Sulfenyl compounds show 9 more
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Carbonyl group / Carboxylic acid show 26 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- glyco-amino acid (CHEBI:45383)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- IQFWYNFDWRYSRA-OEQWSMLSSA-N
- InChI
- InChI=1S/C9H17NO6S/c10-4(8(13)14)1-2-17-3-5-6(11)7(12)9(15)16-5/h4-7,9,11-12,15H,1-3,10H2,(H,13,14)/t4-,5+,6+,7+,9+/m0/s1
- IUPAC Name
- (2S)-2-amino-4-({[(2S,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl}sulfanyl)butanoic acid
- SMILES
- N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1jvi
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 41.0 mg/mL ALOGPS logP -2.6 ALOGPS logP -4.2 Chemaxon logS -0.81 ALOGPS pKa (Strongest Acidic) 1.8 Chemaxon pKa (Strongest Basic) 9.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 133.24 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 59.49 m3·mol-1 Chemaxon Polarizability 26.33 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 + 0.7996 Blood Brain Barrier - 0.6161 Caco-2 permeable - 0.7484 P-glycoprotein substrate Substrate 0.5431 P-glycoprotein inhibitor I Non-inhibitor 0.9486 P-glycoprotein inhibitor II Non-inhibitor 0.9816 Renal organic cation transporter Non-inhibitor 0.8585 CYP450 2C9 substrate Non-substrate 0.8473 CYP450 2D6 substrate Non-substrate 0.7916 CYP450 3A4 substrate Non-substrate 0.6109 CYP450 1A2 substrate Non-inhibitor 0.821 CYP450 2C9 inhibitor Non-inhibitor 0.9195 CYP450 2D6 inhibitor Non-inhibitor 0.9257 CYP450 2C19 inhibitor Non-inhibitor 0.8705 CYP450 3A4 inhibitor Non-inhibitor 0.9536 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9811 Ames test Non AMES toxic 0.781 Carcinogenicity Non-carcinogens 0.9763 Biodegradation Not ready biodegradable 0.5986 Rat acute toxicity 1.8207 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9437 hERG inhibition (predictor II) Non-inhibitor 0.9287
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kkm-9570000000-8fb7d34a6df25c79040e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-1290000000-3a6484819b73a09abd3f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-015a-0950000000-ede639076fb22e6dbf9e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0w30-5920000000-4c8e55df0756d36d7821 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-05ur-7900000000-45048263f925fdee7832 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-9100000000-669aacf90b2bc3cb41f4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k9f-9310000000-e0d8fc34fa06bb935672 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]- 159.12587 predictedDeepCCS 1.0 (2019) [M+H]+ 161.53714 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.63956 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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 July 02, 2020 13:15