9-Deazaguanine
Identification
- Name
- 9-Deazaguanine
- Accession Number
- DB04356
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 9-Deazaguanine (DB04356)
- Weight
- Average: 150.138
Monoisotopic: 150.054160834 - Chemical Formula
- C6H6N4O
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UHypoxanthine-guanine phosphoribosyltransferase 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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.
Drug Interaction Integrate drug-drug
interactions in your softwareAbametapir The serum concentration of 9-Deazaguanine can be increased when it is combined with Abametapir. Abatacept The metabolism of 9-Deazaguanine can be increased when combined with Abatacept. Abiraterone The serum concentration of 9-Deazaguanine can be increased when it is combined with Abiraterone. Acebutolol The risk or severity of adverse effects can be increased when Acebutolol is combined with 9-Deazaguanine. Acenocoumarol The metabolism of 9-Deazaguanine can be decreased when combined with Acenocoumarol. Acetaminophen The metabolism of 9-Deazaguanine can be decreased when combined with Acetaminophen. Acetazolamide Acetazolamide may increase the excretion rate of 9-Deazaguanine which could result in a lower serum level and potentially a reduction in efficacy. Acyclovir The metabolism of 9-Deazaguanine can be decreased when combined with Acyclovir. Adalimumab The serum concentration of 9-Deazaguanine can be decreased when it is combined with Adalimumab. Adenosine The therapeutic efficacy of Adenosine can be decreased when used in combination with 9-Deazaguanine. 
Improve patient outcomesBuild effective decision support tools with the industry’s most comprehensive drug-drug interaction checker.Learn more - 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 / Aminopyrimidines and derivatives / Vinylogous amides / Pyrroles / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds / Organic oxides show 1 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound show 8 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- pyrrolopyrimidine (CHEBI:40431)
Chemical Identifiers
- UNII
- H2O1DD3CAN
- CAS number
- 65996-58-9
- InChI Key
- FFYPRJYSJODFFD-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H6N4O/c7-6-9-3-1-2-8-4(3)5(11)10-6/h1-2,8H,(H3,7,9,10,11)
- IUPAC Name
- 2-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
- SMILES
- NC1=NC2=C(NC=C2)C(=O)N1
References
- Synthesis Reference
Arthur J. Elliott, David A. Walsh, "Process for the preparation of 9-deazaguanine derivatives." U.S. Patent US5650511, issued September, 1990.
US5650511- General References
- Not Available
- External Links
- PubChem Compound
- 100684
- PubChem Substance
- 46508363
- ChemSpider
- 90969
- BindingDB
- 50108005
- ChEMBL
- CHEMBL367746
- ZINC
- ZINC000100004977
- PDBe Ligand
- 9DG
- PDB Entries
- 1fsg / 1il4 / 1q2r / 1q2s / 6d9r
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 3.03 mg/mL ALOGPS logP -0.48 ALOGPS logP -0.5 ChemAxon logS -1.7 ALOGPS pKa (Strongest Acidic) 11.18 ChemAxon pKa (Strongest Basic) 5.56 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 83.27 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 40.82 m3·mol-1 ChemAxon Polarizability 13.96 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 + 0.9845 Blood Brain Barrier + 0.9509 Caco-2 permeable - 0.5468 P-glycoprotein substrate Non-substrate 0.6654 P-glycoprotein inhibitor I Non-inhibitor 0.9562 P-glycoprotein inhibitor II Non-inhibitor 0.9895 Renal organic cation transporter Non-inhibitor 0.8841 CYP450 2C9 substrate Non-substrate 0.8628 CYP450 2D6 substrate Non-substrate 0.7741 CYP450 3A4 substrate Non-substrate 0.6764 CYP450 1A2 substrate Non-inhibitor 0.7562 CYP450 2C9 inhibitor Non-inhibitor 0.9495 CYP450 2D6 inhibitor Non-inhibitor 0.8952 CYP450 2C19 inhibitor Non-inhibitor 0.8771 CYP450 3A4 inhibitor Non-inhibitor 0.9421 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.979 Ames test Non AMES toxic 0.6878 Carcinogenicity Non-carcinogens 0.9658 Biodegradation Not ready biodegradable 0.972 Rat acute toxicity 2.3603 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9505 hERG inhibition (predictor II) Non-inhibitor 0.9373
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein homodimerization activity
- Specific Function
- Converts guanine to guanosine monophosphate, and hypoxanthine to inosine monophosphate. Transfers the 5-phosphoribosyl group from 5-phosphoribosylpyrophosphate onto the purine. Plays a central role...
- Gene Name
- HPRT1
- Uniprot ID
- P00492
- Uniprot Name
- Hypoxanthine-guanine phosphoribosyltransferase
- Molecular Weight
- 24579.155 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. [PubMed:17139284]
- 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. [PubMed:17016423]
- 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. [PubMed:10592235]
Enzymes
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- No
- Actions
- Substrate
- General Function
- Oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
- Specific Function
- Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally un...
- Gene Name
- CYP1A2
- Uniprot ID
- P05177
- Uniprot Name
- Cytochrome P450 1A2
- Molecular Weight
- 58293.76 Da
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52