N7-Methyl-Formycin A
Star0
Identification
- Generic Name
- N7-Methyl-Formycin A
- DrugBank Accession Number
- DB02066
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 281.2679
Monoisotopic: 281.112403993 - Chemical Formula
- C11H15N5O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase DeoD-type Not Available Escherichia coli (strain K12) - 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- C-glycosyl compounds
- Alternative Parents
- Pentoses / Pyrazolopyrimidines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Tetrahydrofurans / Pyrazoles / Heteroaromatic compounds / Secondary alcohols / Oxacyclic compounds show 5 more
- Substituents
- Alcohol / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / C-glycosyl compound / Dialkyl ether / Ether / Heteroaromatic compound show 17 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- C-glycosyl compound (CHEBI:42575)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JRRNRCMIBCSOIH-LFAOKBQASA-N
- InChI
- InChI=1S/C11H15N5O4/c1-12-11-7-5(13-3-14-11)6(15-16-7)10-9(19)8(18)4(2-17)20-10/h3-4,8-10,17-19H,2H2,1H3,(H,15,16)(H,12,13,14)/t4-,8-,9-,10+/m1/s1
- IUPAC Name
- (2R,3S,4R,5S)-2-(hydroxymethyl)-5-[7-(methylamino)-2H-pyrazolo[4,3-d]pyrimidin-3-yl]oxolane-3,4-diol
- SMILES
- [H][C@]1(CO)O[C@@]([H])(C2=C3N=CN=C(NC)C3=NN2)[C@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1k9s
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 6.14 mg/mL ALOGPS logP -0.97 ALOGPS logP -2 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 9.4 Chemaxon pKa (Strongest Basic) 0.33 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 136.41 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.66 m3·mol-1 Chemaxon Polarizability 27.48 Å3 Chemaxon Number of Rings 3 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 + 0.9656 Blood Brain Barrier + 0.609 Caco-2 permeable - 0.6809 P-glycoprotein substrate Non-substrate 0.5948 P-glycoprotein inhibitor I Non-inhibitor 0.9362 P-glycoprotein inhibitor II Non-inhibitor 0.9837 Renal organic cation transporter Non-inhibitor 0.9288 CYP450 2C9 substrate Non-substrate 0.8355 CYP450 2D6 substrate Non-substrate 0.8199 CYP450 3A4 substrate Non-substrate 0.5782 CYP450 1A2 substrate Non-inhibitor 0.6693 CYP450 2C9 inhibitor Non-inhibitor 0.8853 CYP450 2D6 inhibitor Non-inhibitor 0.9221 CYP450 2C19 inhibitor Non-inhibitor 0.8617 CYP450 3A4 inhibitor Non-inhibitor 0.9261 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9037 Ames test AMES toxic 0.5081 Carcinogenicity Non-carcinogens 0.912 Biodegradation Not ready biodegradable 0.9941 Rat acute toxicity 2.3315 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8604 hERG inhibition (predictor II) Non-inhibitor 0.9206
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-022c-8970000000-da0bce1b2ef49edfa52e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-dd85186f17dc151a2599 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-01ox-0940000000-a06f059f8f5f787cc12c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0930000000-ea05fe109368d68b794e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6s-0920000000-7acf2750696d94bff4a7 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-074i-2950000000-2ec515eb51c5353e7cd3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0cl0-0900000000-88df238f3c680fe14300 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]- 163.23753 predictedDeepCCS 1.0 (2019) [M+H]+ 165.6331 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.3408 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- Cleavage of guanosine or inosine to respective bases and sugar-1-phosphate molecules.
- Gene Name
- deoD
- Uniprot ID
- P0ABP8
- Uniprot Name
- Purine nucleoside phosphorylase DeoD-type
- Molecular Weight
- 25949.68 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52