5'-O-(N-Ethyl-Sulfamoyl)Adenosine
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Identification
- Generic Name
- 5'-O-(N-Ethyl-Sulfamoyl)Adenosine
- DrugBank Accession Number
- DB02162
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 374.373
Monoisotopic: 374.100853028 - Chemical Formula
- C12H18N6O6S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHistidine triad nucleotide-binding protein 1 Not Available Humans - 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
- Glycosylamines / 6-aminopurines / Pentoses / Aminopyrimidines and derivatives / Primary aromatic amines / Imidolactams / N-substituted imidazoles / Heteroaromatic compounds / Oxolanes / Organic sulfuric acids and derivatives show 7 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound show 24 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
- ONCSLXAPOGUODU-WOUKDFQISA-N
- InChI
- InChI=1S/C12H18N6O6S/c1-2-17-25(21,22)23-3-6-8(19)9(20)12(24-6)18-5-16-7-10(13)14-4-15-11(7)18/h4-6,8-9,12,17,19-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
- IUPAC Name
- [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-ethylsulfamate
- SMILES
- [H][C@]1(COS(=O)(=O)NCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17753791
- PubChem Substance
- 46506758
- ChemSpider
- 16743790
- ZINC
- ZINC000016051419
- PDBe Ligand
- 5AS
- PDB Entries
- 1rzy
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 5.29 mg/mL ALOGPS logP -1.3 ALOGPS logP -2 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 11.74 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 174.71 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 84.37 m3·mol-1 Chemaxon Polarizability 35.2 Å3 Chemaxon Number of Rings 3 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 + 0.9912 Blood Brain Barrier + 0.6672 Caco-2 permeable - 0.6359 P-glycoprotein substrate Non-substrate 0.5963 P-glycoprotein inhibitor I Non-inhibitor 0.7667 P-glycoprotein inhibitor II Non-inhibitor 0.9891 Renal organic cation transporter Non-inhibitor 0.9493 CYP450 2C9 substrate Non-substrate 0.8986 CYP450 2D6 substrate Non-substrate 0.795 CYP450 3A4 substrate Non-substrate 0.5619 CYP450 1A2 substrate Non-inhibitor 0.7796 CYP450 2C9 inhibitor Non-inhibitor 0.7825 CYP450 2D6 inhibitor Non-inhibitor 0.8546 CYP450 2C19 inhibitor Non-inhibitor 0.7772 CYP450 3A4 inhibitor Non-inhibitor 0.8908 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9371 Ames test Non AMES toxic 0.6116 Carcinogenicity Non-carcinogens 0.5094 Biodegradation Not ready biodegradable 0.9836 Rat acute toxicity 2.5316 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8533 hERG inhibition (predictor II) Non-inhibitor 0.6351
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0029000000-75f4b172b4a018e7f6a7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0209000000-eb8ef5d8ffea22a71fa7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0961000000-952f92e6a9e3968dc3db Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9703000000-7acd64c788eef32bc46c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1901000000-c003cbe47b9df3c076db Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9800000000-b843782a60fd54db8d5a 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]- 180.53429 predictedDeepCCS 1.0 (2019) [M+H]+ 182.92984 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.10991 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein kinase c binding
- Specific Function
- Hydrolyzes purine nucleotide phosphoramidates with a single phosphate group, including adenosine 5'monophosphoramidate (AMP-NH2), adenosine 5'monophosphomorpholidate (AMP-morpholidate) and guanosin...
- Gene Name
- HINT1
- Uniprot ID
- P49773
- Uniprot Name
- Histidine triad nucleotide-binding protein 1
- Molecular Weight
- 13801.815 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. [Article]
- 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. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52