1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE
Star0
Identification
- Generic Name
- 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE
- DrugBank Accession Number
- DB06872
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 294.326
Monoisotopic: 294.067427636 - Chemical Formula
- C13H14N2O4S
- 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 diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Aryl thioethers
- Direct Parent
- Diarylthioethers
- Alternative Parents
- Thiophenol ethers / Pyrimidones / Hydropyrimidines / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Sulfenyl compounds / Azacyclic compounds show 5 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Diarylthioether / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monocyclic benzene moiety show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidone (CHEBI:39594)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YWJXYUXIPSIOGG-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)
- IUPAC Name
- 1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- OCCOCN1C=C(SC2=CC=CC=C2)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369475
- PubChem Substance
- 99443343
- ChemSpider
- 3572021
- ZINC
- ZINC000001542124
- PDBe Ligand
- 181
- PDB Entries
- 1u1d
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 0.321 mg/mL ALOGPS logP 1.14 ALOGPS logP 0.77 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 9.47 Chemaxon pKa (Strongest Basic) -2.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 78.87 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 75.68 m3·mol-1 Chemaxon Polarizability 29.35 Å3 Chemaxon Number of Rings 2 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 + 0.6705 Blood Brain Barrier + 0.7026 Caco-2 permeable - 0.6867 P-glycoprotein substrate Substrate 0.5825 P-glycoprotein inhibitor I Inhibitor 0.5268 P-glycoprotein inhibitor II Non-inhibitor 0.571 Renal organic cation transporter Non-inhibitor 0.769 CYP450 2C9 substrate Non-substrate 0.7457 CYP450 2D6 substrate Non-substrate 0.8395 CYP450 3A4 substrate Non-substrate 0.6055 CYP450 1A2 substrate Non-inhibitor 0.8632 CYP450 2C9 inhibitor Non-inhibitor 0.7488 CYP450 2D6 inhibitor Non-inhibitor 0.7915 CYP450 2C19 inhibitor Non-inhibitor 0.7521 CYP450 3A4 inhibitor Inhibitor 0.5205 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7277 Ames test Non AMES toxic 0.651 Carcinogenicity Non-carcinogens 0.8327 Biodegradation Not ready biodegradable 0.8665 Rat acute toxicity 2.0714 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9527 hERG inhibition (predictor II) Inhibitor 0.6476
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-2190000000-399fdd97fa0ee23036bc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-689800a92fb77a853a02 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-c36293b8d48ec3e68b15 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0590000000-bedbf8c86236d2ef0c81 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00o3-1590000000-696bfb77bd6f305bb245 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01sr-5920000000-07a7f8d77461e09c4e5d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-2910000000-498738932bed19725585 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]- 157.05402 predictedDeepCCS 1.0 (2019) [M+H]+ 159.41203 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.5053 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