1,N6-Ethenoadenine

Identification

Generic Name
1,N6-Ethenoadenine
DrugBank Accession Number
DB01952
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 159.1481
Monoisotopic: 159.054495185
Chemical Formula
C7H5N5
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEndonuclease IIINot AvailableHelicobacter 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
Adverseeffects
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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
PubChem Compound
104994
PubChem Substance
46507510
ChemSpider
94742
ChEBI
29146
ZINC
ZINC000012501389
PDBe Ligand
EA1
PDB Entries
1pu8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility23.4 mg/mLALOGPS
logP0.11ALOGPS
logP-0.79ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)9.05ChemAxon
pKa (Strongest Basic)4.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.87 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43 m3·mol-1ChemAxon
Polarizability15.09 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9193
Blood Brain Barrier+0.699
Caco-2 permeable-0.5948
P-glycoprotein substrateSubstrate0.7762
P-glycoprotein inhibitor INon-inhibitor0.9439
P-glycoprotein inhibitor IINon-inhibitor0.9658
Renal organic cation transporterInhibitor0.5339
CYP450 2C9 substrateNon-substrate0.897
CYP450 2D6 substrateNon-substrate0.5799
CYP450 3A4 substrateNon-substrate0.7184
CYP450 1A2 substrateNon-inhibitor0.7872
CYP450 2C9 inhibitorNon-inhibitor0.9334
CYP450 2D6 inhibitorNon-inhibitor0.8774
CYP450 2C19 inhibitorNon-inhibitor0.9455
CYP450 3A4 inhibitorNon-inhibitor0.994
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9762
Ames testNon AMES toxic0.6535
CarcinogenicityNon-carcinogens0.9507
BiodegradationNot ready biodegradable0.9339
Rat acute toxicity2.3505 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7638
hERG inhibition (predictor II)Non-inhibitor0.7769
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

Targets

Drugtargets2
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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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52