5'-O-(L-Serylsulfamoyl)adenosine
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Identification
- Generic Name
- 5'-O-(L-Serylsulfamoyl)adenosine
- DrugBank Accession Number
- DB03869
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 433.397
Monoisotopic: 433.101581309 - Chemical Formula
- C13H19N7O8S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThreonine--tRNA ligase Not Available Shigella flexneri - 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 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
- Serine and derivatives / Glycosylamines / 6-aminopurines / Aminopyrimidines and derivatives / Imidolactams / Monosaccharides / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Organic sulfuric acids and derivatives show 9 more
- Substituents
- 6-aminopurine / Alcohol / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group show 28 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HQXFJGONGJPTLZ-YTMOPEAISA-N
- InChI
- InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
- IUPAC Name
- (2S)-2-amino-1-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}sulfonyl)amino]-3-hydroxypropan-1-one
- SMILES
- [H]N([H])[C@@H](CO)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
- 445736
- PubChem Substance
- 46508279
- ChemSpider
- 393288
- BindingDB
- 50339906
- ChEMBL
- CHEMBL1163070
- ZINC
- ZINC000013542770
- PDBe Ligand
- SSA
- PDB Entries
- 1fyf / 1set / 1tkg / 2cj9 / 2dq0 / 2dq3 / 2hl2 / 3hxw / 3hy1 / 3qo8 … show 12 more
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 6.31 mg/mL ALOGPS logP -1.6 ALOGPS logP -4.9 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 2.69 Chemaxon pKa (Strongest Basic) 6.22 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 93.69 m3·mol-1 Chemaxon Polarizability 40.55 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 + 0.9576 Blood Brain Barrier + 0.5369 Caco-2 permeable - 0.6554 P-glycoprotein substrate Non-substrate 0.6293 P-glycoprotein inhibitor I Non-inhibitor 0.816 P-glycoprotein inhibitor II Non-inhibitor 0.9598 Renal organic cation transporter Non-inhibitor 0.9483 CYP450 2C9 substrate Non-substrate 0.8792 CYP450 2D6 substrate Non-substrate 0.8026 CYP450 3A4 substrate Non-substrate 0.5448 CYP450 1A2 substrate Non-inhibitor 0.8027 CYP450 2C9 inhibitor Non-inhibitor 0.8143 CYP450 2D6 inhibitor Non-inhibitor 0.8709 CYP450 2C19 inhibitor Non-inhibitor 0.8158 CYP450 3A4 inhibitor Non-inhibitor 0.767 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9395 Ames test Non AMES toxic 0.6434 Carcinogenicity Non-carcinogens 0.5536 Biodegradation Not ready biodegradable 0.9273 Rat acute toxicity 2.5079 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9446 hERG inhibition (predictor II) Non-inhibitor 0.6879
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0019800000-48fe255e8889ee25bcd2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-0109200000-d74ef4c92541a8ec7347 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1930200000-d2a4b63eb377100bcc9b Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9557300000-3a25821b00834926bf20 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-2910100000-c5c58f7586cf248e4b36 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0902100000-ce9b5b8a1ea6ee55c563 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]- 174.21046 predictedDeepCCS 1.0 (2019) [M+H]+ 176.10979 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.8502 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThreonine--tRNA ligase
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52