Nebularine
Identification
- Name
- Nebularine
- Accession Number
- DB04440
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Nebularine (DB04440)
- Weight
- Average: 252.2267
Monoisotopic: 252.085854892 - Chemical Formula
- C10H12N4O4
- Synonyms
- N-D-Ribosylpurine
- Purine nucleoside
- Purine riboside
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UAdenosine deaminase 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareDarbepoetin alfa The risk or severity of Thrombosis can be increased when Darbepoetin alfa is combined with Nebularine. Erythropoietin The risk or severity of Thrombosis can be increased when Erythropoietin is combined with Nebularine. Methoxy polyethylene glycol-epoetin beta The risk or severity of Thrombosis can be increased when Methoxy polyethylene glycol-epoetin beta is combined with Nebularine. Peginesatide The risk or severity of Thrombosis can be increased when Peginesatide is combined with Nebularine. 
Improve patient outcomesBuild effective decision support tools with the industry’s most comprehensive drug-drug interaction checker.Learn more - Food Interactions
- Not Available
Categories
- Drug Categories
- 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 / Purines and purine derivatives / Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds show 4 more
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / Azole / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrimidine / Monosaccharide show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- purine ribonucleoside (CHEBI:18255)
Chemical Identifiers
- UNII
- B8B604PS4P
- CAS number
- 550-33-4
- InChI Key
- MRWXACSTFXYYMV-FDDDBJFASA-N
- InChI
- InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1
- IUPAC Name
- (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(N2C=NC3=CN=CN=C23)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C01736
- PubChem Compound
- 68368
- PubChem Substance
- 46507074
- ChemSpider
- 61656
- BindingDB
- 50335291
- ChEBI
- 18255
- ChEMBL
- CHEMBL1399702
- ZINC
- ZINC000003814314
- PDBe Ligand
- PUR
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Terminated Treatment Acute Myeloid Leukemia (AML) 1 Not Available Active Not Recruiting Not Available Melanoma, Malignant 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 181 °C PhysProp water solubility 1E+005 mg/L MERCK (1989) - Predicted Properties
Property Value Source Water Solubility 16.8 mg/mL ALOGPS logP -0.99 ALOGPS logP -1.9 ChemAxon logS -1.2 ALOGPS pKa (Strongest Acidic) 12.45 ChemAxon pKa (Strongest Basic) 3.77 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 113.52 Å2 ChemAxon Rotatable Bond Count 2 ChemAxon Refractivity 58.18 m3·mol-1 ChemAxon Polarizability 23.51 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 + 0.5193 Blood Brain Barrier + 0.8419 Caco-2 permeable - 0.87 P-glycoprotein substrate Non-substrate 0.7028 P-glycoprotein inhibitor I Non-inhibitor 0.9767 P-glycoprotein inhibitor II Non-inhibitor 0.9111 Renal organic cation transporter Non-inhibitor 0.9415 CYP450 2C9 substrate Non-substrate 0.812 CYP450 2D6 substrate Non-substrate 0.8277 CYP450 3A4 substrate Non-substrate 0.5748 CYP450 1A2 substrate Non-inhibitor 0.8872 CYP450 2C9 inhibitor Non-inhibitor 0.9628 CYP450 2D6 inhibitor Non-inhibitor 0.967 CYP450 2C19 inhibitor Non-inhibitor 0.9469 CYP450 3A4 inhibitor Non-inhibitor 0.9882 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9683 Ames test Non AMES toxic 0.876 Carcinogenicity Non-carcinogens 0.93 Biodegradation Not ready biodegradable 0.5979 Rat acute toxicity 2.1732 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9802 hERG inhibition (predictor II) Non-inhibitor 0.8942
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Targets
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with our fully connected ADMET & drug target dataset.
Accelerate your drug discovery research with our ADMET & drug target dataset
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Catalyzes the hydrolytic deamination of adenosine and 2-deoxyadenosine. Plays an important role in purine metabolism and in adenosine homeostasis. Modulates signaling by extracellular adenosine, an...
- Gene Name
- ADA
- Uniprot ID
- P00813
- Uniprot Name
- Adenosine deaminase
- Molecular Weight
- 40764.13 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]
- 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. [PubMed:10592235]
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52