8-azaxanthine

Identification

Generic Name
8-azaxanthine
DrugBank Accession Number
DB01875
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 153.0989
Monoisotopic: 153.028674365
Chemical Formula
C4H3N5O2
Synonyms
  • Xanthazol
External IDs
  • USAF CB-26

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUric acid degradation bifunctional proteinNot AvailableBacillus 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
Adverseeffects
Improve decision support & research outcomes
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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
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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
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 56 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
logP-0.17ChemAxon
pKa (Strongest Acidic)5.17ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area99.77 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.01 m3·mol-1ChemAxon
Polarizability11.9 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.9872
Caco-2 permeable-0.6748
P-glycoprotein substrateNon-substrate0.6998
P-glycoprotein inhibitor INon-inhibitor0.9393
P-glycoprotein inhibitor IINon-inhibitor0.994
Renal organic cation transporterNon-inhibitor0.9206
CYP450 2C9 substrateNon-substrate0.7845
CYP450 2D6 substrateNon-substrate0.8149
CYP450 3A4 substrateNon-substrate0.7156
CYP450 1A2 substrateNon-inhibitor0.8102
CYP450 2C9 inhibitorNon-inhibitor0.9109
CYP450 2D6 inhibitorNon-inhibitor0.9303
CYP450 2C19 inhibitorNon-inhibitor0.9204
CYP450 3A4 inhibitorNon-inhibitor0.9291
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9947
Ames testNon AMES toxic0.748
CarcinogenicityNon-carcinogens0.929
BiodegradationNot ready biodegradable0.7156
Rat acute toxicity2.1670 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8019
hERG inhibition (predictor II)Non-inhibitor0.9501
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52