NAV

9-Methylguanine

Identification

Generic Name
9-Methylguanine
DrugBank Accession Number
DB02489
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 165.1527
Monoisotopic: 165.065059871
Chemical Formula
C6H7N5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydroneopterin aldolaseNot AvailableStaphylococcus 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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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1,2-BenzodiazepineThe therapeutic efficacy of 1,2-Benzodiazepine can be decreased when used in combination with 9-Methylguanine.
AbametapirThe serum concentration of 9-Methylguanine can be increased when it is combined with Abametapir.
AbataceptThe metabolism of 9-Methylguanine can be increased when combined with Abatacept.
AbirateroneThe serum concentration of 9-Methylguanine can be increased when it is combined with Abiraterone.
AcebutololThe risk or severity of adverse effects can be increased when Acebutolol is combined with 9-Methylguanine.
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
Affected organisms
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
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

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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
Water Solubility5.82 mg/mLALOGPS
logP-0.94ALOGPS
logP-0.92Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)10.17Chemaxon
pKa (Strongest Basic)0.63Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area85.3 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity42.92 m3·mol-1Chemaxon
Polarizability15.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9901
Blood Brain Barrier+0.9
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6792
P-glycoprotein inhibitor INon-inhibitor0.9622
P-glycoprotein inhibitor IINon-inhibitor0.9058
Renal organic cation transporterNon-inhibitor0.8932
CYP450 2C9 substrateNon-substrate0.8
CYP450 2D6 substrateNon-substrate0.8043
CYP450 3A4 substrateNon-substrate0.6013
CYP450 1A2 substrateNon-inhibitor0.5647
CYP450 2C9 inhibitorNon-inhibitor0.9401
CYP450 2D6 inhibitorNon-inhibitor0.8956
CYP450 2C19 inhibitorNon-inhibitor0.8931
CYP450 3A4 inhibitorNon-inhibitor0.8255
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9827
Ames testNon AMES toxic0.5261
CarcinogenicityNon-carcinogens0.9439
BiodegradationNot ready biodegradable0.9546
Rat acute toxicity2.2743 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.916
hERG inhibition (predictor II)Non-inhibitor0.8304
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-fa3a35e5cc37eda504bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dr-0900000000-15ee6738d57028ee2185
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-42ee0a0229d41522a1a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-5cdfdca874ddb01f384e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006t-9600000000-eccf20cd866936bdfe78
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-4720d4e585b1267209e0
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-134.8089959
predicted
DarkChem Lite v0.1.0
[M-H]-124.84147
predicted
DeepCCS 1.0 (2019)
[M+H]+134.2823959
predicted
DarkChem Lite v0.1.0
[M+H]+127.848145
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.0220959
predicted
DarkChem Lite v0.1.0
[M+Na]+136.90532
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydroneopterin aldolase
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
  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]

Enzymes

Details1. Cytochrome P450 1A2
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 at June 13, 2005 13:24 / Updated at July 02, 2020 13:17