Identification
- Generic Name
- Nebularine
- DrugBank Accession Number
- DB04440
- Background
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
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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 softwareAmbroxol The risk or severity of methemoglobinemia can be increased when Nebularine is combined with Ambroxol. Articaine The risk or severity of methemoglobinemia can be increased when Nebularine is combined with Articaine. Benzocaine The risk or severity of methemoglobinemia can be increased when Nebularine is combined with Benzocaine. Benzyl alcohol The risk or severity of methemoglobinemia can be increased when Nebularine is combined with Benzyl alcohol. Bupivacaine The risk or severity of methemoglobinemia can be increased when Nebularine is combined with Bupivacaine. - 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)
- Affected organisms
- Not Available
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 Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count 2 Terminated Treatment Acute Myeloid Leukemia 1 Not Available Completed Not Available Malignant Melanoma 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) 2.06 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 23.52 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
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 160.1451413 predictedDarkChem Lite v0.1.0 [M-H]- 154.0793 predictedDeepCCS 1.0 (2019) [M+H]+ 160.3971413 predictedDarkChem Lite v0.1.0 [M+H]+ 156.47488 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.6071413 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.40689 predictedDeepCCS 1.0 (2019)
Targets
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- 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. [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