7,9-Dimethylguanine

Identification

Name
7,9-Dimethylguanine
Accession Number
DB01978  (EXPT02320)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
55235-22-8
Weight
Average: 184.219
Monoisotopic: 184.119835095
Chemical Formula
C7H14N5O
InChI Key
UCYXILDOFXGENE-NKWVEPMBSA-N
InChI
InChI=1S/C7H14N5O/c1-11-3-12(2)5-4(11)6(13)10-7(8)9-5/h3,6-7,9-10,13H,8H2,1-2H3/q+1/t6-,7+/m0/s1
IUPAC Name
(2R,6S)-2-amino-6-hydroxy-7,9-dimethyl-2,3,6,9-tetrahydro-1H-purin-7-ium
SMILES
[H][C@@]1(N)NC2=C([N+](C)=CN2C)[C@]([H])(O)N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCap-specific mRNA (nucleoside-2'-O-)-methyltransferaseNot AvailableVACV
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 7,9-Dimethylguanine 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 7,9-Dimethylguanine.
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of adverse effects can be increased when 2,5-Dimethoxy-4-ethylthioamphetamine is combined with 7,9-Dimethylguanine.
3,4-MethylenedioxyamphetamineThe risk or severity of adverse effects can be increased when 3,4-Methylenedioxyamphetamine is combined with 7,9-Dimethylguanine.
3,5-diiodothyropropionic acidThe serum concentration of 7,9-Dimethylguanine 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 7,9-Dimethylguanine.
6-Deoxyerythronolide BThe metabolism of 7,9-Dimethylguanine can be decreased when combined with 6-Deoxyerythronolide B.
6-O-benzylguanineThe serum concentration of 7,9-Dimethylguanine can be increased when it is combined with 6-O-benzylguanine.
7-Nitroindazole7-Nitroindazole may increase the excretion rate of 7,9-Dimethylguanine which could result in a lower serum level and potentially a reduction in efficacy.
8-azaguanineThe serum concentration of 7,9-Dimethylguanine can be increased when it is combined with 8-azaguanine.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
131704185
PubChem Substance
46504672
HET
NDM
PDB Entries
1jsz

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 Solubility3.14 mg/mLALOGPS
logP-3.5ALOGPS
logP-5.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.09ChemAxon
pKa (Strongest Basic)5.41ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area79.12 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity48.69 m3·mol-1ChemAxon
Polarizability19.15 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8652
Blood Brain Barrier+0.8684
Caco-2 permeable-0.5094
P-glycoprotein substrateNon-substrate0.6847
P-glycoprotein inhibitor INon-inhibitor0.9808
P-glycoprotein inhibitor IINon-inhibitor0.9049
Renal organic cation transporterNon-inhibitor0.9123
CYP450 2C9 substrateNon-substrate0.8314
CYP450 2D6 substrateNon-substrate0.8163
CYP450 3A4 substrateNon-substrate0.5603
CYP450 1A2 substrateNon-inhibitor0.5679
CYP450 2C9 inhibitorNon-inhibitor0.939
CYP450 2D6 inhibitorNon-inhibitor0.8922
CYP450 2C19 inhibitorNon-inhibitor0.9241
CYP450 3A4 inhibitorNon-inhibitor0.8799
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9883
Ames testNon AMES toxic0.515
CarcinogenicityNon-carcinogens0.9367
BiodegradationNot ready biodegradable0.9078
Rat acute toxicity2.3669 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9251
hERG inhibition (predictor II)Non-inhibitor0.7596
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Classification
Not classified

Targets

Kind
Protein
Organism
VACV
Pharmacological action
Unknown
General Function
Translation elongation factor activity
Specific Function
Displays methyltransferase, positive regulation of the poly(A) polymerase and transcription elongation activities. Involved in the modification of both mRNA ends and in intermediate and late gene p...
Gene Name
PAPS
Uniprot ID
P07617
Uniprot Name
Cap-specific mRNA (nucleoside-2'-O-)-methyltransferase
Molecular Weight
38887.65 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]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:09