Trabodenoson

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Trabodenoson
Accession Number
DB13122
Type
Small Molecule
Groups
Investigational
Description

Trabodenoson has been used in trials studying the treatment of Ocular Hypertension (OHT) and Primary Open-Angle Glaucoma (POAG).

Structure
Thumb
Synonyms
Not Available
External IDs
INNO-8875 / INO-8875
Categories
UNII
1T237110W4
CAS number
871108-05-3
Weight
Average: 380.361
Monoisotopic: 380.144432388
Chemical Formula
C15H20N6O6
InChI Key
AQLVRTWKJDTWQQ-SDBHATRESA-N
InChI
InChI=1S/C15H20N6O6/c22-11-9(5-26-21(24)25)27-15(12(11)23)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,22-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1
IUPAC Name
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)-9H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl nitrate
SMILES
O[C@@H]1[C@@H](CO[N+]([O-])=O)O[C@H]([C@@H]1O)N1C=NC2=C(NC3CCCC3)N=CN=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11610599
PubChem Substance
347829245
ChemSpider
9785354
BindingDB
97464
ChEMBL
CHEMBL3545407

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentHealth1
1, 2CompletedTreatmentGlaucoma / Ocular Hypertension1
2CompletedTreatmentGlaucoma, Primary Open Angle (POAG) / Ocular Hypertension1
3CompletedTreatmentGlaucoma, Primary Open Angle (POAG) / Ocular Hypertension1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.46 mg/mLALOGPS
logP0.78ALOGPS
logP0.26ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)3.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area157.69 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity90.79 m3·mol-1ChemAxon
Polarizability36.75 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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

Description
This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.
Kingdom
Organic compounds
Super Class
Nucleosides, nucleotides, and analogues
Class
Purine nucleosides
Sub Class
Not Available
Direct Parent
Purine nucleosides
Alternative Parents
6-alkylaminopurines / Glycosylamines / Pentoses / Secondary alkylarylamines / Aminopyrimidines and derivatives / Imidolactams / N-substituted imidazoles / Tetrahydrofurans / Alkyl nitrates / Heteroaromatic compounds
show 10 more
Substituents
Purine nucleoside / Glycosyl compound / N-glycosyl compound / 6-alkylaminopurine / 6-aminopurine / Pentose monosaccharide / Imidazopyrimidine / Purine / Aminopyrimidine / Secondary aliphatic/aromatic amine
show 31 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 21:26 / Updated on June 04, 2019 07:47