7,9-Dimethylguanine
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Identification
- Generic Name
- 7,9-Dimethylguanine
- DrugBank Accession Number
- DB01978
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 184.219
Monoisotopic: 184.119835095 - Chemical Formula
- C7H14N5O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCap-specific mRNA (nucleoside-2'-O-)-methyltransferase Not Available VACV - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
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 software1,2-Benzodiazepine The therapeutic efficacy of 1,2-Benzodiazepine can be decreased when used in combination with 7,9-Dimethylguanine. Acebutolol The risk or severity of adverse effects can be increased when Acebutolol is combined with 7,9-Dimethylguanine. Acetazolamide Acetazolamide may increase the excretion rate of 7,9-Dimethylguanine which could result in a lower serum level and potentially a reduction in efficacy. Adalimumab The serum concentration of 7,9-Dimethylguanine can be decreased when it is combined with Adalimumab. Adenosine The therapeutic efficacy of Adenosine can be decreased when used in combination with 7,9-Dimethylguanine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 55235-22-8
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 131704185
- PubChem Substance
- 46504672
- ZINC
- ZINC000095921273
- PDBe Ligand
- NDM
- PDB Entries
- 1jsz
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 3.14 mg/mL ALOGPS logP -3.5 ALOGPS logP -5.3 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 11.07 Chemaxon pKa (Strongest Basic) 5.39 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 79.12 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 48.69 m3·mol-1 Chemaxon Polarizability 19.15 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 + 0.8652 Blood Brain Barrier + 0.8684 Caco-2 permeable - 0.5094 P-glycoprotein substrate Non-substrate 0.6847 P-glycoprotein inhibitor I Non-inhibitor 0.9808 P-glycoprotein inhibitor II Non-inhibitor 0.9049 Renal organic cation transporter Non-inhibitor 0.9123 CYP450 2C9 substrate Non-substrate 0.8314 CYP450 2D6 substrate Non-substrate 0.8163 CYP450 3A4 substrate Non-substrate 0.5603 CYP450 1A2 substrate Non-inhibitor 0.5679 CYP450 2C9 inhibitor Non-inhibitor 0.939 CYP450 2D6 inhibitor Non-inhibitor 0.8922 CYP450 2C19 inhibitor Non-inhibitor 0.9241 CYP450 3A4 inhibitor Non-inhibitor 0.8799 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9883 Ames test Non AMES toxic 0.515 Carcinogenicity Non-carcinogens 0.9367 Biodegradation Not ready biodegradable 0.9078 Rat acute toxicity 2.3669 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9251 hERG inhibition (predictor II) Non-inhibitor 0.7596
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-0900000000-660a7651199ffffe3c16 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 139.94022 predictedDeepCCS 1.0 (2019) [M+H]+ 142.24513 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.42638 predictedDeepCCS 1.0 (2019)
Targets
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- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52