5'-S-ethyl-5'-thioadenosine
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Identification
- Generic Name
- 5'-S-ethyl-5'-thioadenosine
- DrugBank Accession Number
- DB07052
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 311.36
Monoisotopic: 311.105210125 - Chemical Formula
- C12H17N5O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAdenosylhomocysteinase Not Available Mycobacterium tuberculosis - 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 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- 5'-deoxyribonucleosides
- Sub Class
- 5'-deoxy-5'-thionucleosides
- Direct Parent
- 5'-deoxy-5'-thionucleosides
- Alternative Parents
- Glycosylamines / 6-aminopurines / Pentoses / Aminopyrimidines and derivatives / Imidolactams / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / 1,2-diols / Secondary alcohols show 7 more
- Substituents
- 1,2-diol / 5'-deoxy-5'-thionucleoside / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkylthioether show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- thioadenosine (CHEBI:74046)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HMXHURAGFHWODC-WOUKDFQISA-N
- InChI
- InChI=1S/C12H17N5O3S/c1-2-21-3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(ethylsulfanyl)methyl]oxolane-3,4-diol
- SMILES
- [H][C@]1(CSCC)O[C@@]([H])(N2C=NC3=C2N=CN=C3N)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10041129
- PubChem Substance
- 99443523
- ChemSpider
- 8216693
- ChEBI
- 74046
- ChEMBL
- CHEMBL195660
- ZINC
- ZINC000013507220
- PDBe Ligand
- 3DH
- PDB Entries
- 3dhy
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 5.0 mg/mL ALOGPS logP 0.42 ALOGPS logP -0.36 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 12.47 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 119.31 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 78.83 m3·mol-1 Chemaxon Polarizability 31.6 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8197 Caco-2 permeable - 0.6998 P-glycoprotein substrate Substrate 0.5974 P-glycoprotein inhibitor I Non-inhibitor 0.9287 P-glycoprotein inhibitor II Non-inhibitor 0.9946 Renal organic cation transporter Non-inhibitor 0.9399 CYP450 2C9 substrate Non-substrate 0.8484 CYP450 2D6 substrate Non-substrate 0.809 CYP450 3A4 substrate Non-substrate 0.5697 CYP450 1A2 substrate Non-inhibitor 0.8942 CYP450 2C9 inhibitor Non-inhibitor 0.8711 CYP450 2D6 inhibitor Non-inhibitor 0.9261 CYP450 2C19 inhibitor Non-inhibitor 0.8522 CYP450 3A4 inhibitor Non-inhibitor 0.9317 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8918 Ames test Non AMES toxic 0.5729 Carcinogenicity Non-carcinogens 0.8894 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3993 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9818 hERG inhibition (predictor II) Non-inhibitor 0.8444
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004m-5960000000-fb1f8587eac099847d9a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-3e83f4e6cb23fa164ecb Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-1239000000-bc459c4728d1a1ea8dff Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06si-8901000000-9525e42d48b8b6d8f7af Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p9-1947000000-fb8f54080dc3cc03f65f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3900000000-8afe0d73dc0b5782c6fa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-3900000000-c82407e398d48f84047a 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]- 183.2716723 predictedDarkChem Lite v0.1.0 [M-H]- 169.36003 predictedDeepCCS 1.0 (2019) [M+H]+ 183.5456723 predictedDarkChem Lite v0.1.0 [M+H]+ 171.75558 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.0636723 predictedDarkChem Lite v0.1.0 [M+Na]+ 179.04417 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAdenosylhomocysteinase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- May play a key role in the regulation of the intracellular concentration of adenosylhomocysteine.
- Specific Function
- Adenosylhomocysteinase activity
- Gene Name
- ahcY
- Uniprot ID
- P9WGV3
- Uniprot Name
- Adenosylhomocysteinase
- Molecular Weight
- 54323.25 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52