9-deazainosine
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Identification
- Generic Name
- 9-deazainosine
- DrugBank Accession Number
- DB02796
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 267.238
Monoisotopic: 267.085520541 - Chemical Formula
- C11H13N3O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Pentoses / Pyrrolopyrimidines / Pyrimidones / Substituted pyrroles / Vinylogous amides / Tetrahydrofurans / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds / Azacyclic compounds show 6 more
- Substituents
- Alcohol / Aromatic heteropolycyclic compound / Azacycle / C-glycosyl compound / Dialkyl ether / Ether / Heteroaromatic compound / Hydrocarbon derivative / Monosaccharide / Organic nitrogen compound show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 89458-19-5
- InChI Key
- WKDMPDYUJKSXBW-KBHCAIDQSA-N
- InChI
- InChI=1S/C11H13N3O5/c15-2-5-8(16)9(17)10(19-5)4-1-12-7-6(4)13-3-14-11(7)18/h1,3,5,8-10,12,15-17H,2H2,(H,13,14,18)/t5-,8-,9-,10+/m1/s1
- IUPAC Name
- 7-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
- SMILES
- [H]N1C=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=CN2[H]
References
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 10.6 mg/mL ALOGPS logP -1.2 ALOGPS logP -1.9 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 12.28 Chemaxon pKa (Strongest Basic) -0.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 127.17 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 64.26 m3·mol-1 Chemaxon Polarizability 24.61 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 + 0.9711 Blood Brain Barrier + 0.5356 Caco-2 permeable - 0.8608 P-glycoprotein substrate Non-substrate 0.5861 P-glycoprotein inhibitor I Non-inhibitor 0.9793 P-glycoprotein inhibitor II Non-inhibitor 0.9845 Renal organic cation transporter Non-inhibitor 0.9347 CYP450 2C9 substrate Non-substrate 0.8345 CYP450 2D6 substrate Non-substrate 0.8074 CYP450 3A4 substrate Non-substrate 0.5852 CYP450 1A2 substrate Non-inhibitor 0.5863 CYP450 2C9 inhibitor Non-inhibitor 0.9282 CYP450 2D6 inhibitor Non-inhibitor 0.9541 CYP450 2C19 inhibitor Non-inhibitor 0.9085 CYP450 3A4 inhibitor Non-inhibitor 0.9316 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9086 Ames test Non AMES toxic 0.6493 Carcinogenicity Non-carcinogens 0.945 Biodegradation Not ready biodegradable 0.7959 Rat acute toxicity 2.1142 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9902 hERG inhibition (predictor II) Non-inhibitor 0.9271
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006w-9860000000-253ad851a3b7b113d114 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-ffad112561b565731571 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0790000000-5cb4e1010dd8fdf3c686 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014j-0590000000-aff065b1a6ac1b66e85a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gba-1910000000-fc1fbd9085c5dc07bebb Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-1910000000-bf7385a111d61e155838 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-02t9-5900000000-f621d7699f79e72cad81 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]- 167.9869608 predictedDarkChem Lite v0.1.0 [M-H]- 156.97801 predictedDeepCCS 1.0 (2019) [M+H]+ 167.9760608 predictedDarkChem Lite v0.1.0 [M+H]+ 159.37358 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.3738608 predictedDarkChem Lite v0.1.0 [M+Na]+ 166.36806 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPurine nucleoside phosphorylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- The purine nucleoside phosphorylases catalyze the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine ...
- Gene Name
- PNP
- Uniprot ID
- P00491
- Uniprot Name
- Purine nucleoside phosphorylase
- Molecular Weight
- 32117.69 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