8-azaxanthine
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Identification
- Generic Name
- 8-azaxanthine
- DrugBank Accession Number
- DB01875
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 153.0989
Monoisotopic: 153.028674365 - Chemical Formula
- C4H3N5O2
- Synonyms
- Xanthazol
- External IDs
- USAF CB-26
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUric acid degradation bifunctional protein Not Available Bacillus sp. (strain TB-90) - 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 triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Triazolopyrimidines
- Sub Class
- Not Available
- Direct Parent
- Triazolopyrimidines
- Alternative Parents
- Pyrimidones / Vinylogous amides / Triazoles / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- 1,2,3-triazole / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- triazolopyrimidines (CHEBI:40850)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 97MRZ3ZY2U
- CAS number
- 1468-26-4
- InChI Key
- KVGVQTOQSNJTJI-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11)
- IUPAC Name
- 1H,4H,5H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione
- SMILES
- O=C1NC2=C(NN=N2)C(=O)N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15113
- PubChem Substance
- 46508460
- ChemSpider
- 14385
- ChEBI
- 40850
- ChEMBL
- CHEMBL219341
- ZINC
- ZINC000018123155
- PDBe Ligand
- AZA
- PDB Entries
- 1j2g / 1r51 / 1vay / 2fub / 2h0f / 2iba / 2ic0 / 2icq / 2pes / 2yzd … show 53 more
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 logP -0.17 Chemaxon pKa (Strongest Acidic) 5.17 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.77 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 36.01 m3·mol-1 Chemaxon Polarizability 11.9 Å3 Chemaxon Number of Rings 2 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 + 0.9969 Blood Brain Barrier + 0.9872 Caco-2 permeable - 0.6748 P-glycoprotein substrate Non-substrate 0.6998 P-glycoprotein inhibitor I Non-inhibitor 0.9393 P-glycoprotein inhibitor II Non-inhibitor 0.994 Renal organic cation transporter Non-inhibitor 0.9206 CYP450 2C9 substrate Non-substrate 0.7845 CYP450 2D6 substrate Non-substrate 0.8149 CYP450 3A4 substrate Non-substrate 0.7156 CYP450 1A2 substrate Non-inhibitor 0.8102 CYP450 2C9 inhibitor Non-inhibitor 0.9109 CYP450 2D6 inhibitor Non-inhibitor 0.9303 CYP450 2C19 inhibitor Non-inhibitor 0.9204 CYP450 3A4 inhibitor Non-inhibitor 0.9291 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9947 Ames test Non AMES toxic 0.748 Carcinogenicity Non-carcinogens 0.929 Biodegradation Not ready biodegradable 0.7156 Rat acute toxicity 2.1670 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8019 hERG inhibition (predictor II) Non-inhibitor 0.9501
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f89-8900000000-5688d990fec5e630d6f2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-0057b03fe2e05e125682 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-497c96c87fb70ad331f6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1900000000-9f191858e6d515d9dea9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0k96-6900000000-770a97c4203121361de9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-9800000000-ef7b8565c57f73faac17 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-b57efeb026c73afe4cf6 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]- 128.08054 predictedDeepCCS 1.0 (2019) [M+H]+ 131.71158 predictedDeepCCS 1.0 (2019) [M+Na]+ 141.01436 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Bacillus sp. (strain TB-90)
- Pharmacological action
- Unknown
- General Function
- Urate oxidase activity
- Specific Function
- Catalyzes two steps in the degradation of uric acid, i.e. the oxidation of uric acid to 5-hydroxyisourate (HIU) and the stereoselective decarboxylation of 2-oxo-4-hydroxy-4-carboxy-5-ureidoimidazol...
- Gene Name
- uao
- Uniprot ID
- Q45697
- Uniprot Name
- Uric acid degradation bifunctional protein
- Molecular Weight
- 57977.435 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52