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Ulodesine

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Data Packages
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Identification

Generic Name
Ulodesine
DrugBank Accession Number
DB12353
Background

Ulodesine has been used in trials studying the treatment of Gout, Arthritis, Hyperuricemia, and Joint Disease.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 264.285
Monoisotopic: 264.122240391
Chemical Formula
C12H16N4O3
Synonyms
  • 4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE, 1,5-DIHYDRO-7-(((3R,4R)-3-HYDROXY-4-(HYDROXYMETHYL)-1-PYRROLIDINYL)METHYL)-
  • 7-(((3R,4R)-3-HYDROXY-4-(HYDROXYMETHYL)PYRROLIDIN-1-YL)METHYL(-1,5-DIHYDRO-4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE
  • 7-(((3R,4R)-3-HYDROXY-4-(HYDROXYMETHYL)PYRROLIDIN-1-YL)METHYL)-3,5-DIHYDRO-4H-PYRROLO(3,2-D)PYRIMIDIN-4-ONE
  • DADME-IMMUCILLIN H
  • Ulodesine
External IDs
  • BCX-4208
  • BCX4208
  • LR 09
  • LR-09
  • LR09
  • R-3421
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
APurine nucleoside phosphorylase
inhibitor
Humans
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
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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

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Product Ingredients
IngredientUNIICASInChI Key
Ulodesine HydrochlorideO0JCK72YU4615580-53-5CMKFYLGNPVHLJV-RJUBDTSPSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolopyrimidines
Sub Class
Not Available
Direct Parent
Pyrrolopyrimidines
Alternative Parents
Pyrimidones / Aralkylamines / Substituted pyrroles / N-alkylpyrrolidines / Vinylogous amides / Heteroaromatic compounds / 1,3-aminoalcohols / Trialkylamines / Secondary alcohols / 1,2-aminoalcohols
show 5 more
Substituents
1,2-aminoalcohol / 1,3-aminoalcohol / Alcohol / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / N-alkylpyrrolidine
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JNG8L9460Y
CAS number
548486-59-5
InChI Key
AFNHHLILYQEHKK-BDAKNGLRSA-N
InChI
InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+/m1/s1
IUPAC Name
7-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILES
OC[C@H]1CN(CC2=CNC3=C2N=CNC3=O)C[C@@H]1O

References

General References
Not Available
PubChem Compound
447268
PubChem Substance
347828607
ChemSpider
394413
BindingDB
22109
ChEMBL
CHEMBL269864

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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2CompletedTreatmentArthritis / Gout Flares / Hyperuricemia / Impaired Renal Function / Joint Dysfunction1somestatusstop reasonjust information to hide
2CompletedTreatmentArthritis / Gout Flares / Hyperuricemia / Joint Dysfunction1somestatusstop reasonjust information to hide
2CompletedTreatmentGout Flares2somestatusstop reasonjust information to hide

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 Solubility1.72 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.8Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)10.03Chemaxon
pKa (Strongest Basic)7.47Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area100.95 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity70.92 m3·mol-1Chemaxon
Polarizability26.9 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001s-4690000000-9b76ea675bb02a328a07
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0090000000-ba901b6a404743acfa9a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0190000000-0db379cc3a8755c1f8fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-016s-0190000000-2bb55c55fcab17770f4b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1890000000-9ed346a0db3402132a42
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-0930000000-523376c8b6eeac5529f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-9540000000-2abe7376cefa26ccde81
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-163.9422542
predicted
DarkChem Lite v0.1.0
[M-H]-154.43336
predicted
DeepCCS 1.0 (2019)
[M+H]+164.4404542
predicted
DarkChem Lite v0.1.0
[M+H]+156.79137
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.5084542
predicted
DarkChem Lite v0.1.0
[M+Na]+163.4161
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Purine nucleoside phosphorylase
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Catalyzes the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine bases and pentose-1-phosphate (PubMed:23438750, PubMed:9305964). Preferentially acts on 6-oxopurine nucleosides including inosine and guanosine (PubMed:9305964)
Specific Function
guanosine phosphorylase activity
Gene Name
PNP
Uniprot ID
P00491
Uniprot Name
Purine nucleoside phosphorylase
Molecular Weight
32117.69 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at October 20, 2016 22:03 / Updated at August 26, 2024 19:23