Identification
- Generic Name
- Peldesine
- DrugBank Accession Number
- DB02568
- Background
Peldesine is a potent inhibitor of human CCRF-CEM T-cell proliferation. It has undergone phase I trials for the treatment of Human Immunodeficiency Virus (HIV) infections.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 241.2486
Monoisotopic: 241.096359999 - Chemical Formula
- C12H11N5O
- Synonyms
- 2-Amino-3,5-dihydro-7-(3-pyridylmethyl)-4H-pyrrolo(3,2-d)pyrimidin-4-one
- Peldesine
- External IDs
- BCX-34
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPurine nucleoside phosphorylase Not Available 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The therapeutic efficacy of 1,2-Benzodiazepine can be decreased when used in combination with Peldesine. Abametapir The serum concentration of Peldesine can be increased when it is combined with Abametapir. Abatacept The metabolism of Peldesine can be increased when combined with Abatacept. Abiraterone The serum concentration of Peldesine can be increased when it is combined with Abiraterone. Acebutolol The risk or severity of adverse effects can be increased when Acebutolol is combined with Peldesine. Acenocoumarol The metabolism of Peldesine can be decreased when combined with Acenocoumarol. Acetaminophen The metabolism of Peldesine can be decreased when combined with Acetaminophen. Acetazolamide Acetazolamide may increase the excretion rate of Peldesine which could result in a lower serum level and potentially a reduction in efficacy. Acyclovir The metabolism of Peldesine can be decreased when combined with Acyclovir. Adalimumab The serum concentration of Peldesine can be decreased when it is combined with Adalimumab. Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
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 / Aminopyrimidines and derivatives / Substituted pyrroles / Pyridines and derivatives / Vinylogous amides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organooxygen compounds show 2 more
- Substituents
- Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7B646RJ70F
- CAS number
- 133432-71-0
- InChI Key
- DOHVAKFYAHLCJP-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
- IUPAC Name
- 2-amino-7-[(pyridin-3-yl)methyl]-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
- SMILES
- NC1=NC(=O)C2=C(N1)C(CC1=CN=CC=C1)=CN2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 60817
- PubChem Substance
- 46505332
- ChemSpider
- 54805
- BindingDB
- 50039542
- ChEMBL
- CHEMBL311300
- ZINC
- ZINC000005420970
- PDBe Ligand
- BC3
- PDB Entries
- 3djf
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1
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 0.121 mg/mL ALOGPS logP 0.54 ALOGPS logP 0.89 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 13.46 Chemaxon pKa (Strongest Basic) 5.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.16 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 67.97 m3·mol-1 Chemaxon Polarizability 23.91 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9452 Blood Brain Barrier + 0.9581 Caco-2 permeable - 0.6496 P-glycoprotein substrate Non-substrate 0.5355 P-glycoprotein inhibitor I Non-inhibitor 0.8775 P-glycoprotein inhibitor II Non-inhibitor 0.9405 Renal organic cation transporter Non-inhibitor 0.8144 CYP450 2C9 substrate Non-substrate 0.8027 CYP450 2D6 substrate Non-substrate 0.7784 CYP450 3A4 substrate Non-substrate 0.6275 CYP450 1A2 substrate Non-inhibitor 0.6695 CYP450 2C9 inhibitor Non-inhibitor 0.8172 CYP450 2D6 inhibitor Non-inhibitor 0.6836 CYP450 2C19 inhibitor Non-inhibitor 0.6691 CYP450 3A4 inhibitor Non-inhibitor 0.5945 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7123 Ames test Non AMES toxic 0.6705 Carcinogenicity Non-carcinogens 0.9686 Biodegradation Not ready biodegradable 0.9955 Rat acute toxicity 2.4304 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9406 hERG inhibition (predictor II) Non-inhibitor 0.7482
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsPurine nucleoside phosphorylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Purine-nucleoside phosphorylase activity
- Specific Function
- The purine nucleoside phosphorylases catalyze the phosphorolytic breakdown of the N-glycosidic bond in the beta-(deoxy)ribonucleoside molecules, with the formation of the corresponding free purine ...
- Gene Name
- PNP
- Uniprot ID
- P00491
- Uniprot Name
- Purine nucleoside phosphorylase
- Molecular Weight
- 32117.69 Da
References
Drug created at June 13, 2005 13:24 / Updated at January 14, 2023 19:02