Explore a selection of our essential drug information below, or:
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
Structure for Peldesine (DB02568)
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism APurine nucleoside phosphorylase inhibitorHumans - 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. View sample adverse effects data in our new Data Library!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. - 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
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data1 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1 somestatus stop reason just information to hide
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 splash10-03kd-2890000000-1f172a76479898e10c79 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-3581b64a9d9cbc9f518f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0190000000-749166234872df8b241e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0090000000-127ec031ba90904f9865 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1390000000-da80645cce1e862f1492 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0930000000-63350a4c76390cf50091 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-8900000000-7f7f210f60a1c3dc9acc Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.1312264 predictedDarkChem Lite v0.1.0 [M-H]- 152.68495 predictedDeepCCS 1.0 (2019) [M+H]+ 165.0586264 predictedDarkChem Lite v0.1.0 [M+H]+ 155.04295 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.9226264 predictedDarkChem Lite v0.1.0 [M+Na]+ 161.1361 predictedDeepCCS 1.0 (2019)
Targets
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- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at August 26, 2024 19:24