5'-O-(L-Threonylsulfamoyl)adenosine
Identification
- Name
- 5'-O-(L-Threonylsulfamoyl)adenosine
- Accession Number
- DB03355
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5'-O-(L-Threonylsulfamoyl)adenosine (DB03355)
- Weight
- Average: 447.424
Monoisotopic: 447.117231373 - Chemical Formula
- C14H21N7O8S
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UThreonine--tRNA ligase Not Available Shigella flexneri UThreonine--tRNA ligase Not Available Staphylococcus aureus (strain MW2) - 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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 purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleosides
- Sub Class
- Not Available
- Direct Parent
- Purine nucleosides
- Alternative Parents
- Glycosylamines / Pentoses / 6-aminopurines / Alpha amino acids and derivatives / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Organic sulfuric acids and derivatives / Heteroaromatic compounds show 8 more
- Substituents
- 6-aminopurine / Alcohol / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group show 27 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UPVAPSGKXAAHBG-CKTDUXNWSA-N
- InChI
- InChI=1S/C14H21N7O8S/c1-5(22)7(15)13(25)20-30(26,27)28-2-6-9(23)10(24)14(29-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,14,22-24H,2,15H2,1H3,(H,20,25)(H2,16,17,18)/t5-,6-,7+,9-,10-,14-/m1/s1
- IUPAC Name
- (2S,3R)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxybutan-1-one
- SMILES
- [H]N([H])[C@@H]([C@@H](C)O)C(=O)N([H])S(=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445439
- PubChem Substance
- 46506859
- ChemSpider
- 393081
- BindingDB
- 50366646
- ChEMBL
- CHEMBL1163068
- ZINC
- ZINC000015524571
- PDBe Ligand
- TSB
- PDB Entries
- 1evl / 1kog / 1nyq / 1wk9 / 3pd5 / 3uh0 / 4yye
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 logP -4.5 ChemAxon pKa (Strongest Acidic) 2.69 ChemAxon pKa (Strongest Basic) 6.3 ChemAxon Physiological Charge -1 ChemAxon Hydrogen Acceptor Count 13 ChemAxon Hydrogen Donor Count 6 ChemAxon Polar Surface Area 238.03 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 98.1 m3·mol-1 ChemAxon Polarizability 42.31 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 0 ChemAxon Rule of Five No ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9629 Blood Brain Barrier + 0.5288 Caco-2 permeable - 0.6492 P-glycoprotein substrate Non-substrate 0.6751 P-glycoprotein inhibitor I Non-inhibitor 0.7917 P-glycoprotein inhibitor II Non-inhibitor 0.9506 Renal organic cation transporter Non-inhibitor 0.9593 CYP450 2C9 substrate Non-substrate 0.8449 CYP450 2D6 substrate Non-substrate 0.812 CYP450 3A4 substrate Non-substrate 0.5615 CYP450 1A2 substrate Non-inhibitor 0.807 CYP450 2C9 inhibitor Non-inhibitor 0.8329 CYP450 2D6 inhibitor Non-inhibitor 0.8669 CYP450 2C19 inhibitor Non-inhibitor 0.8378 CYP450 3A4 inhibitor Non-inhibitor 0.897 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9541 Ames test Non AMES toxic 0.6647 Carcinogenicity Non-carcinogens 0.6132 Biodegradation Not ready biodegradable 0.9748 Rat acute toxicity 2.4847 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9594 hERG inhibition (predictor II) Non-inhibitor 0.706
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Threonine-trna ligase activity
- Specific Function
- ThrS is also a translational repressor protein, it controls the translation of its own gene by binding to its mRNA.
- Gene Name
- thrS
- Uniprot ID
- P0A8M5
- Uniprot Name
- Threonine--tRNA ligase
- Molecular Weight
- 74013.765 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
- Kind
- Protein
- Organism
- Staphylococcus aureus (strain MW2)
- Pharmacological action
- Unknown
- General Function
- Threonine-trna ligase activity
- Specific Function
- Not Available
- Gene Name
- thrS
- Uniprot ID
- Q8NW68
- Uniprot Name
- Threonine--tRNA ligase
- Molecular Weight
- 74459.78 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on June 12, 2020 10:52