9-Deazahypoxanthine
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Identification
- Generic Name
- 9-Deazahypoxanthine
- DrugBank Accession Number
- DB04095
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 135.1234
Monoisotopic: 135.043261797 - Chemical Formula
- C6H5N3O
- 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 Mycobacterium tuberculosis - 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 pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. 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
- Pyrrolopyrimidines
- Sub Class
- Not Available
- Direct Parent
- Pyrrolopyrimidines
- Alternative Parents
- Pyrimidones / Vinylogous amides / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrrolopyrimidine (CHEBI:40345)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UWMXUDUWVFWJPX-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
- IUPAC Name
- 3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
- SMILES
- O=C1NC=NC2=C1NC=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446221
- PubChem Substance
- 46505917
- ChemSpider
- 393636
- ChEMBL
- CHEMBL1230671
- ZINC
- ZINC000012504135
- PDBe Ligand
- 9HX
- PDB Entries
- 1i80
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 3.74 mg/mL ALOGPS logP -0.33 ALOGPS logP -0.28 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 10.05 Chemaxon pKa (Strongest Basic) 3.05 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.25 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 37.54 m3·mol-1 Chemaxon Polarizability 12.41 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 + 0.9847 Blood Brain Barrier + 0.9626 Caco-2 permeable - 0.6497 P-glycoprotein substrate Non-substrate 0.6395 P-glycoprotein inhibitor I Non-inhibitor 0.9611 P-glycoprotein inhibitor II Non-inhibitor 0.9915 Renal organic cation transporter Non-inhibitor 0.8888 CYP450 2C9 substrate Non-substrate 0.832 CYP450 2D6 substrate Non-substrate 0.7561 CYP450 3A4 substrate Non-substrate 0.6619 CYP450 1A2 substrate Inhibitor 0.6697 CYP450 2C9 inhibitor Non-inhibitor 0.9133 CYP450 2D6 inhibitor Non-inhibitor 0.8485 CYP450 2C19 inhibitor Non-inhibitor 0.9035 CYP450 3A4 inhibitor Non-inhibitor 0.9293 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9206 Ames test Non AMES toxic 0.8002 Carcinogenicity Non-carcinogens 0.971 Biodegradation Not ready biodegradable 0.8797 Rat acute toxicity 2.1677 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9721 hERG inhibition (predictor II) Non-inhibitor 0.9391
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052r-7900000000-f15bd1e8ab776e4ea7fb Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-1900000000-134324c6361a27a13308 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000l-8900000000-1283dc23658312bf0928 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2900000000-a585223fc497adde8d90 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0uxu-9000000000-a8acc806b638f6f71603 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0560-5900000000-55978080cebb3a742969 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-6d495e7bde8e56a83dac 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]- 122.59665 predictedDeepCCS 1.0 (2019) [M+H]+ 125.003204 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.72145 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPurine nucleoside phosphorylase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General 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 bases and pentose-1-phosphate. Cleaves guanosine, inosine, 2'-deoxyguanosine and 2'-deoxyinosine.
- Specific Function
- Purine-nucleoside phosphorylase activity
- Gene Name
- punA
- Uniprot ID
- P9WP01
- Uniprot Name
- Purine nucleoside phosphorylase
- Molecular Weight
- 27571.215 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52