1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
Star0
Identification
- Generic Name
- 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
- DrugBank Accession Number
- DB06873
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 382.4098
Monoisotopic: 382.152871824 - Chemical Formula
- C21H22N2O5
- 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 UUridine phosphorylase Not Available Escherichia coli (strain K12) - 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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenol ethers
- Sub Class
- Not Available
- Direct Parent
- Phenol ethers
- Alternative Parents
- Phenoxy compounds / Pyrimidones / Hydroxypyrimidines / Alkyl aryl ethers / Hydropyrimidines / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds show 2 more
- Substituents
- Alcohol / Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Monocyclic benzene moiety show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- primary alcohol, hydroxyether, benzyl ether (CHEBI:39579)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- TA375L4WSV
- CAS number
- Not Available
- InChI Key
- CSXNPJKDZKLDET-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
- IUPAC Name
- 5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- OCCOCN1C=C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 134111
- PubChem Substance
- 99443344
- ChemSpider
- 118256
- BindingDB
- 50030980
- ChEBI
- 39579
- ChEMBL
- CHEMBL277577
- ZINC
- ZINC000006096461
- PDBe Ligand
- 183
- PDB Entries
- 1u1f
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 Water Solubility 0.00609 mg/mL ALOGPS logP 2.04 ALOGPS logP 2.28 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.95 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.1 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 103.14 m3·mol-1 Chemaxon Polarizability 40.11 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8452 Blood Brain Barrier + 0.6792 Caco-2 permeable - 0.7064 P-glycoprotein substrate Substrate 0.6293 P-glycoprotein inhibitor I Inhibitor 0.603 P-glycoprotein inhibitor II Inhibitor 0.5558 Renal organic cation transporter Non-inhibitor 0.7196 CYP450 2C9 substrate Non-substrate 0.8302 CYP450 2D6 substrate Non-substrate 0.871 CYP450 3A4 substrate Non-substrate 0.5501 CYP450 1A2 substrate Non-inhibitor 0.8381 CYP450 2C9 inhibitor Non-inhibitor 0.7359 CYP450 2D6 inhibitor Non-inhibitor 0.857 CYP450 2C19 inhibitor Non-inhibitor 0.8233 CYP450 3A4 inhibitor Inhibitor 0.6128 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7895 Ames test Non AMES toxic 0.6467 Carcinogenicity Non-carcinogens 0.8375 Biodegradation Not ready biodegradable 0.5414 Rat acute toxicity 1.9251 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7693 hERG inhibition (predictor II) Inhibitor 0.6793
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9023000000-3b08346b5a9c5df91fa5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03l0-2039000000-88269df1882b38b1c66f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0091000000-e1787ff65f4682f84b6f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03kc-8092000000-febe6e4074aa656b19f9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-8091000000-d7499992c1f584909fbb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-1294000000-12bd1f416b9dc0aafb4c 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]- 191.85594 predictedDeepCCS 1.0 (2019) [M+H]+ 194.21396 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.15378 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. DetailsUridine phosphorylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Uridine phosphorylase activity
- Specific Function
- Catalyzes the reversible phosphorylytic cleavage of uridine and deoxyuridine to uracil and ribose- or deoxyribose-1-phosphate. The produced molecules are then utilized as carbon and energy sources ...
- Gene Name
- udp
- Uniprot ID
- P12758
- Uniprot Name
- Uridine phosphorylase
- Molecular Weight
- 27158.88 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52