1,N6-Ethenoadenine
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Identification
- Generic Name
- 1,N6-Ethenoadenine
- DrugBank Accession Number
- DB01952
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 159.1481
Monoisotopic: 159.054495185 - Chemical Formula
- C7H5N5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndonuclease III Not Available Helicobacter pylori (strain ATCC 700392 / 26695) - 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 purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Purines and purine derivatives
- Alternative Parents
- Pyrimidines and pyrimidine derivatives / N-substituted imidazoles / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / N-substituted imidazole / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- imidazo[2,1-i]purine (CHEBI:29146) / a small molecule (CPD0-1927)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- SIN7411HG7
- CAS number
- 13875-63-3
- InChI Key
- OGVOXGPIHFKUGM-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H5N5/c1-2-12-4-11-6-5(7(12)8-1)9-3-10-6/h1-4H,(H,9,10)
- IUPAC Name
- 3H-imidazo[2,1-f]purine
- SMILES
- N1C=NC2=C1N=CN1C=CN=C21
References
- General References
- Not Available
- External Links
- PDB Entries
- 1pu8
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 23.4 mg/mL ALOGPS logP 0.11 ALOGPS logP -0.79 Chemaxon logS -0.83 ALOGPS pKa (Strongest Acidic) 9.21 Chemaxon pKa (Strongest Basic) 4.68 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.87 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 43 m3·mol-1 Chemaxon Polarizability 15.09 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 + 0.9193 Blood Brain Barrier + 0.699 Caco-2 permeable - 0.5948 P-glycoprotein substrate Substrate 0.7762 P-glycoprotein inhibitor I Non-inhibitor 0.9439 P-glycoprotein inhibitor II Non-inhibitor 0.9658 Renal organic cation transporter Inhibitor 0.5339 CYP450 2C9 substrate Non-substrate 0.897 CYP450 2D6 substrate Non-substrate 0.5799 CYP450 3A4 substrate Non-substrate 0.7184 CYP450 1A2 substrate Non-inhibitor 0.7872 CYP450 2C9 inhibitor Non-inhibitor 0.9334 CYP450 2D6 inhibitor Non-inhibitor 0.8774 CYP450 2C19 inhibitor Non-inhibitor 0.9455 CYP450 3A4 inhibitor Non-inhibitor 0.994 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9762 Ames test Non AMES toxic 0.6535 Carcinogenicity Non-carcinogens 0.9507 Biodegradation Not ready biodegradable 0.9339 Rat acute toxicity 2.3505 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7638 hERG inhibition (predictor II) Non-inhibitor 0.7769
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a59-4900000000-f34932d6713bc9063c88 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-093504e20a69d761fc03 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-a8dfb748a0c3b8b5c3eb Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-28bd48b5ef785d62b691 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-a8dfb748a0c3b8b5c3eb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-65e02b53d5a0e1c5d0c4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-3a2a1b92da0b49005879 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]- 129.0737257 predictedDarkChem Lite v0.1.0 [M-H]- 121.888504 predictedDeepCCS 1.0 (2019) [M+H]+ 129.8226257 predictedDarkChem Lite v0.1.0 [M+H]+ 125.591 predictedDeepCCS 1.0 (2019) [M+Na]+ 129.5858257 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.72499 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndonuclease III
- Kind
- Protein
- Organism
- Helicobacter pylori (strain ATCC 700392 / 26695)
- Pharmacological action
- Unknown
- General Function
- Endonuclease activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- O25323
- Uniprot Name
- Endonuclease III
- Molecular Weight
- 25286.105 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52