9-Methylguanine
Identification
- Name
- 9-Methylguanine
- Accession Number
- DB02489
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 9-Methylguanine (DB02489)
- Weight
- Average: 165.1527
Monoisotopic: 165.065059871 - Chemical Formula
- C6H7N5O
- 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 UDihydroneopterin aldolase Not Available Staphylococcus aureus - 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-Methylguanine can be increased when it is combined with Abametapir. Abatacept The metabolism of 9-Methylguanine can be increased when combined with Abatacept. Abiraterone The serum concentration of 9-Methylguanine 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-Methylguanine. Acenocoumarol The metabolism of 9-Methylguanine can be decreased when combined with Acenocoumarol. Acetaminophen The metabolism of 9-Methylguanine can be decreased when combined with Acetaminophen. Acetazolamide Acetazolamide may increase the excretion rate of 9-Methylguanine which could result in a lower serum level and potentially a reduction in efficacy. Acyclovir The metabolism of 9-Methylguanine can be decreased when combined with Acyclovir. Adalimumab The serum concentration of 9-Methylguanine can be decreased when it is combined with Adalimumab. Adenosine The therapeutic efficacy of Adenosine can be decreased when used in combination with 9-Methylguanine. 
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 hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Hypoxanthines
- Alternative Parents
- 6-oxopurines / Pyrimidones / Aminopyrimidines and derivatives / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- 6-oxopurine / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Hypoxanthine / Imidazole show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- 397W61ZHWY
- CAS number
- 5502-78-3
- InChI Key
- UUWJNBOCAPUTBK-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H7N5O/c1-11-2-8-3-4(11)9-6(7)10-5(3)12/h2H,1H3,(H3,7,9,10,12)
- IUPAC Name
- 2-amino-9-methyl-6,9-dihydro-1H-purin-6-one
- SMILES
- CN1C=NC2=C1N=C(N)NC2=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 79639
- PubChem Substance
- 46504666
- ChemSpider
- 71942
- BindingDB
- 50143052
- ChEMBL
- CHEMBL1230674
- ZINC
- ZINC000000039178
- PDBe Ligand
- 9MG
- PDB Entries
- 1rrw / 4dwi / 4j7n / 4lc5 / 5far / 5u0w
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 5.82 mg/mL ALOGPS logP -0.94 ALOGPS logP -0.92 ChemAxon logS -1.4 ALOGPS pKa (Strongest Acidic) 10.17 ChemAxon pKa (Strongest Basic) 0.63 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 85.3 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 42.92 m3·mol-1 ChemAxon Polarizability 15.48 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 + 0.9901 Blood Brain Barrier + 0.9 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.6792 P-glycoprotein inhibitor I Non-inhibitor 0.9622 P-glycoprotein inhibitor II Non-inhibitor 0.9058 Renal organic cation transporter Non-inhibitor 0.8932 CYP450 2C9 substrate Non-substrate 0.8 CYP450 2D6 substrate Non-substrate 0.8043 CYP450 3A4 substrate Non-substrate 0.6013 CYP450 1A2 substrate Non-inhibitor 0.5647 CYP450 2C9 inhibitor Non-inhibitor 0.9401 CYP450 2D6 inhibitor Non-inhibitor 0.8956 CYP450 2C19 inhibitor Non-inhibitor 0.8931 CYP450 3A4 inhibitor Non-inhibitor 0.8255 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9827 Ames test Non AMES toxic 0.5261 Carcinogenicity Non-carcinogens 0.9439 Biodegradation Not ready biodegradable 0.9546 Rat acute toxicity 2.2743 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.916 hERG inhibition (predictor II) Non-inhibitor 0.8304
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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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with our fully connected ADMET & drug target dataset.
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- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Unknown
- General Function
- Isomerase activity
- Specific Function
- Catalyzes the conversion of 7,8-dihydroneopterin to 6-hydroxymethyl-7,8-dihydropterin. Can also catalyze the epimerization of carbon 2' of dihydroneopterin to dihydromonapterin.
- Gene Name
- folB
- Uniprot ID
- P56740
- Uniprot Name
- Dihydroneopterin aldolase
- Molecular Weight
- 13750.58 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]
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 July 02, 2020 13:17