(5R)-5-{[(2-Amino-3H-purin-6-yl)oxy]methyl}-2-pyrrolidinone
Star0
Identification
- Generic Name
- (5R)-5-{[(2-Amino-3H-purin-6-yl)oxy]methyl}-2-pyrrolidinone
- DrugBank Accession Number
- DB02898
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 248.2413
Monoisotopic: 248.102173658 - Chemical Formula
- C10H12N6O2
- Synonyms
- Not Available
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 UCyclin-dependent kinase 2 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. 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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Imidazopyrimidines
- Sub Class
- Purines and purine derivatives
- Direct Parent
- Hypoxanthines
- Alternative Parents
- Aminopyrimidines and derivatives / Alkyl aryl ethers / Pyrrolidine-2-ones / Imidazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Lactams / Amino acids and derivatives / Azacyclic compounds / Primary amines show 4 more
- Substituents
- 2-pyrrolidone / Alkyl aryl ether / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxamide group show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UYPMMHCTXQIWDX-RXMQYKEDSA-N
- InChI
- InChI=1S/C10H12N6O2/c11-10-15-8-7(12-4-13-8)9(16-10)18-3-5-1-2-6(17)14-5/h4-5H,1-3H2,(H,14,17)(H3,11,12,13,15,16)/t5-/m1/s1
- IUPAC Name
- (5R)-5-{[(2-amino-9H-purin-6-yl)oxy]methyl}pyrrolidin-2-one
- SMILES
- NC1=NC2=C(N=CN2)C(OC[C@H]2CCC(=O)N2)=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445966
- PubChem Substance
- 46504706
- ChemSpider
- 393444
- BindingDB
- 5515
- ChEMBL
- CHEMBL271591
- ZINC
- ZINC000005955002
- PDBe Ligand
- UN4
- PDB Entries
- 1h0v
Clinical Trials
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 logP -0.7 Chemaxon pKa (Strongest Acidic) 8.98 Chemaxon pKa (Strongest Basic) 4.75 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 118.81 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 62.97 m3·mol-1 Chemaxon Polarizability 24.18 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9665 Caco-2 permeable - 0.7087 P-glycoprotein substrate Non-substrate 0.5263 P-glycoprotein inhibitor I Non-inhibitor 0.8511 P-glycoprotein inhibitor II Non-inhibitor 0.9507 Renal organic cation transporter Non-inhibitor 0.7039 CYP450 2C9 substrate Non-substrate 0.9052 CYP450 2D6 substrate Non-substrate 0.7587 CYP450 3A4 substrate Non-substrate 0.529 CYP450 1A2 substrate Non-inhibitor 0.6773 CYP450 2C9 inhibitor Non-inhibitor 0.7882 CYP450 2D6 inhibitor Non-inhibitor 0.9032 CYP450 2C19 inhibitor Non-inhibitor 0.6833 CYP450 3A4 inhibitor Non-inhibitor 0.7506 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8588 Ames test Non AMES toxic 0.6452 Carcinogenicity Non-carcinogens 0.9533 Biodegradation Not ready biodegradable 0.9766 Rat acute toxicity 2.2468 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8187 hERG inhibition (predictor II) Non-inhibitor 0.8895
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05cr-9230000000-7ed9817e50f43ae8bfef Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-1d8b3b0a552b7c75f3ca Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-0890000000-73b139bf5af060ce9d49 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-1690000000-1b97df16578057257377 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-0910000000-be72df0cf0bc500f0cb4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0pc0-7940000000-7b595e682cf15b8d6f5f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3910000000-eb96c6fc9fe3847b697e 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]- 158.77074 predictedDeepCCS 1.0 (2019) [M+H]+ 161.16629 predictedDeepCCS 1.0 (2019) [M+Na]+ 167.07881 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsCyclin-dependent kinase 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
- Gene Name
- CDK2
- Uniprot ID
- P24941
- Uniprot Name
- Cyclin-dependent kinase 2
- Molecular Weight
- 33929.215 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52