Identification

Name
9-Methylguanine
Accession Number
DB02489  (EXPT00360)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
397W61ZHWY
CAS number
5502-78-3
Weight
Average: 165.1527
Monoisotopic: 165.065059871
Chemical Formula
C6H7N5O
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-9H-purin-6-ol
SMILES
CN1C=NC2=C1N=C(N)N=C2O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
(R)-warfarinThe serum concentration of 9-Methylguanine can be increased when it is combined with (R)-warfarin.
2,5-Dimethoxy-4-ethylamphetamineThe risk or severity of adverse effects can be increased when 2,5-Dimethoxy-4-ethylamphetamine is combined with 9-Methylguanine.
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of adverse effects can be increased when 2,5-Dimethoxy-4-ethylthioamphetamine is combined with 9-Methylguanine.
3-isobutyl-1-methyl-7H-xanthineThe serum concentration of 3-isobutyl-1-methyl-7H-xanthine can be increased when it is combined with 9-Methylguanine.
3,4-MethylenedioxyamphetamineThe risk or severity of adverse effects can be increased when 3,4-Methylenedioxyamphetamine is combined with 9-Methylguanine.
3,5-diiodothyropropionic acidThe serum concentration of 9-Methylguanine can be increased when it is combined with 3,5-diiodothyropropionic acid.
4-Bromo-2,5-dimethoxyamphetamineThe risk or severity of adverse effects can be increased when 4-Bromo-2,5-dimethoxyamphetamine is combined with 9-Methylguanine.
6-Deoxyerythronolide BThe metabolism of 9-Methylguanine can be decreased when combined with 6-Deoxyerythronolide B.
6-O-benzylguanineThe serum concentration of 6-O-benzylguanine can be increased when it is combined with 9-Methylguanine.
7-DeazaguanineThe serum concentration of 7-Deazaguanine can be increased when it is combined with 9-Methylguanine.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
79639
PubChem Substance
46504666
ChemSpider
71942
BindingDB
50143052
ChEMBL
CHEMBL1230674
HET
9MG
PDB Entries
1rrw / 4dwi / 4j7n / 4lc5 / 5far / 5u0w

Clinical Trials

Clinical Trials
Not Available

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 Solubility8.33 mg/mLALOGPS
logP-0.66ALOGPS
logP0.068ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)11.62ChemAxon
pKa (Strongest Basic)1.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.85 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.42 m3·mol-1ChemAxon
Polarizability15.58 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/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

Taxonomy

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 / Hypoxanthine / Aminopyrimidine / Pyrimidone / N-substituted imidazole / Pyrimidine / Azole / Imidazole / Heteroaromatic compound / Vinylogous amide
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Enzymes

Kind
Protein
Organism
Human
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 07:24 / Updated on November 02, 2018 05:18