Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- N-Ethyl-5'-Carboxamido Adenosine
- DrugBank Accession Number
- DB03719
- Background
A stable adenosine A1 and A2 receptor agonist. Experimentally, it inhibits cAMP and cGMP phosphodiesterase activity. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Ethyl-5'-Carboxamido Adenosine (DB03719)
- Weight
- Average: 308.2932
Monoisotopic: 308.12330303 - Chemical Formula
- C12H16N6O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UEndoplasmin 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 / Aminopyrimidines and derivatives / N-substituted imidazoles / Imidolactams / Tetrahydrofurans / Heteroaromatic compounds / Secondary carboxylic acid amides / Secondary alcohols / 1,2-diols show 8 more
- Substituents
- 1,2-diol / 6-aminopurine / Alcohol / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group show 25 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
- JADDQZYHOWSFJD-BMYQGPEFSA-N
- InChI
- InChI=1S/C12H16N6O4/c1-2-14-11(21)8-6(19)7(20)12(22-8)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12,19-20H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7-,8-,12-/m1/s1
- IUPAC Name
- (2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
- SMILES
- CCNC(=O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=NC2=C1N=CN=C2N
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6604901
- PubChem Substance
- 46509074
- ChemSpider
- 5037159
- BindingDB
- 21220
- ChEMBL
- CHEMBL1513348
- ZINC
- ZINC000005585583
- PDBe Ligand
- NEC
Clinical Trials
- Clinical Trials
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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 7.34 mg/mL ALOGPS logP -0.6 ALOGPS logP -2 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 12.39 Chemaxon pKa (Strongest Basic) 3.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 148.41 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 74.53 m3·mol-1 Chemaxon Polarizability 29.84 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 + 0.9941 Blood Brain Barrier + 0.7014 Caco-2 permeable - 0.7677 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Non-inhibitor 0.9512 P-glycoprotein inhibitor II Non-inhibitor 0.8992 Renal organic cation transporter Non-inhibitor 0.9605 CYP450 2C9 substrate Non-substrate 0.8394 CYP450 2D6 substrate Non-substrate 0.8463 CYP450 3A4 substrate Non-substrate 0.5962 CYP450 1A2 substrate Non-inhibitor 0.9631 CYP450 2C9 inhibitor Non-inhibitor 0.9424 CYP450 2D6 inhibitor Non-inhibitor 0.9512 CYP450 2C19 inhibitor Non-inhibitor 0.938 CYP450 3A4 inhibitor Non-inhibitor 0.9615 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9442 Ames test Non AMES toxic 0.8035 Carcinogenicity Non-carcinogens 0.8292 Biodegradation Not ready biodegradable 0.986 Rat acute toxicity 2.4583 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9912 hERG inhibition (predictor II) Non-inhibitor 0.8527
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0029000000-e527ab0fba4beb5640ac Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0900000000-4f5c8a5fb5504d5a444c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1922000000-e403053c0e8e679593fd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1910000000-34af71d07d269060a285 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-3900000000-a9aa5a063976a4d73f9a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-1900000000-fa22626b91abec024c26 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]- 159.21687 predictedDeepCCS 1.0 (2019) [M+H]+ 161.61244 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.05412 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Molecular chaperone that functions in the processing and transport of secreted proteins (By similarity). When associated with CNPY3, required for proper folding of Toll-like receptors (By similarity). Functions in endoplasmic reticulum associated degradation (ERAD) (PubMed:18264092). Has ATPase activity (By similarity). May participate in the unfolding of cytosolic leaderless cargos (lacking the secretion signal sequence) such as the interleukin 1/IL-1 to facilitate their translocation into the ERGIC (endoplasmic reticulum-Golgi intermediate compartment) and secretion; the translocation process is mediated by the cargo receptor TMED10 (PubMed:32272059)
- Specific Function
- Atp binding
- Gene Name
- HSP90B1
- Uniprot ID
- P14625
- Uniprot Name
- Endoplasmin
- Molecular Weight
- 92468.06 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