Evodenoson

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
Evodenoson
Accession Number
DB12295
Type
Small Molecule
Groups
Investigational
Description

Evodenoson has been used in trials studying the treatment of Open-angle Glaucoma and Ocular Hypertension.

Structure
Thumb
Synonyms
Not Available
External IDs
ATL-313 / ATL313 / DE-112
Categories
Not Available
UNII
HZ03U10J2Z
CAS number
844873-47-8
Weight
Average: 499.528
Monoisotopic: 499.217931682
Chemical Formula
C23H29N7O6
InChI Key
SQJXTUJMBYVDBB-RQXXJAGISA-N
InChI
InChI=1S/C23H29N7O6/c1-35-23(34)29-9-7-12(8-10-29)3-2-4-14-27-19(24)15-20(28-14)30(11-25-15)22-17(32)16(31)18(36-22)21(33)26-13-5-6-13/h11-13,16-18,22,31-32H,3,5-10H2,1H3,(H,26,33)(H2,24,27,28)/t16-,17+,18-,22+/m0/s1
IUPAC Name
methyl 4-(3-{6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-9H-purin-2-yl}prop-2-yn-1-yl)piperidine-1-carboxylate
SMILES
COC(=O)N1CCC(CC#CC2=NC(N)=C3N=CN([C@@H]4O[C@@H]([C@@H](O)[C@H]4O)C(=O)NC4CC4)C3=N2)CC1

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
11627443
PubChem Substance
347828562
ChemSpider
9802190
BindingDB
50148598
ChEMBL
CHEMBL1950651

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedTreatmentOcular Hypertension / Open-angle Glaucoma (OAG)1

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 Solubility0.318 mg/mLALOGPS
logP0.65ALOGPS
logP-0.0068ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)12.39ChemAxon
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area177.95 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity123.5 m3·mol-1ChemAxon
Polarizability52.12 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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
Glycosylamines / 6-aminopurines / Piperidinecarboxylic acids / Aminopyrimidines and derivatives / Imidolactams / N-substituted imidazoles / Heteroaromatic compounds / Oxolanes / Methylcarbamates / Secondary carboxylic acid amides
show 8 more
Substituents
Purine nucleoside / Glycosyl compound / N-glycosyl compound / 6-aminopurine / Imidazopyrimidine / Piperidinecarboxylic acid / Purine / Aminopyrimidine / N-substituted imidazole / Piperidine
show 28 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 15:51 / Updated on June 04, 2019 07:35