5-Benzylacyclouridine
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Identification
- Generic Name
- 5-Benzylacyclouridine
- DrugBank Accession Number
- DB07437
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 276.2878
Monoisotopic: 276.11100701 - Chemical Formula
- C14H16N2O4
- Synonyms
- 5-Bacu
- 5-benzyl-1-(2-hydroxyethoxymethyl)uracil
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUridine phosphorylase Not Available Escherichia coli (strain K12) UUridine phosphorylase 1 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. 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
- Diazines
- Sub Class
- Pyrimidines and pyrimidine derivatives
- Direct Parent
- Pyrimidones
- Alternative Parents
- Hydropyrimidines / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds show 2 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monocyclic benzene moiety / Organic nitrogen compound show 9 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidone, primary alcohol, hydroxyether (CHEBI:41037)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0H851I3O9D
- CAS number
- 82857-69-0
- InChI Key
- SPJAGILXQBHHSZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)
- IUPAC Name
- 5-benzyl-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- OCCOCN1C=C(CC2=CC=CC=C2)C(=O)NC1=O
References
Clinical Trials
- Clinical Trials
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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 0.818 mg/mL ALOGPS logP 0.48 ALOGPS logP 0.72 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 9.95 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 72.06 m3·mol-1 Chemaxon Polarizability 28.25 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 + 0.8002 Blood Brain Barrier + 0.7103 Caco-2 permeable - 0.7155 P-glycoprotein substrate Substrate 0.6242 P-glycoprotein inhibitor I Inhibitor 0.5629 P-glycoprotein inhibitor II Non-inhibitor 0.7124 Renal organic cation transporter Non-inhibitor 0.7563 CYP450 2C9 substrate Non-substrate 0.8173 CYP450 2D6 substrate Non-substrate 0.8718 CYP450 3A4 substrate Non-substrate 0.5832 CYP450 1A2 substrate Non-inhibitor 0.8604 CYP450 2C9 inhibitor Non-inhibitor 0.7931 CYP450 2D6 inhibitor Non-inhibitor 0.8892 CYP450 2C19 inhibitor Non-inhibitor 0.8779 CYP450 3A4 inhibitor Inhibitor 0.5065 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.881 Ames test Non AMES toxic 0.6811 Carcinogenicity Non-carcinogens 0.8505 Biodegradation Not ready biodegradable 0.7 Rat acute toxicity 1.8989 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8188 hERG inhibition (predictor II) Inhibitor 0.6292
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gb9-2090000000-590008fedbcf235fd9b7 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-6877fadf52e004730f02 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-05r0-0090000000-d199fd2f67345fd2fd0c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1590000000-162098c7e8a1b1fb0940 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0pc0-0190000000-04a532fcff5d42c89f42 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ou-6910000000-d91925c289ccb903d247 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-3970000000-64f963dc8878eae4c513 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]- 175.8394446 predictedDarkChem Lite v0.1.0 [M-H]- 156.52312 predictedDeepCCS 1.0 (2019) [M+H]+ 176.8081446 predictedDarkChem Lite v0.1.0 [M+H]+ 158.88115 predictedDeepCCS 1.0 (2019) [M+Na]+ 176.1533446 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.97441 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUridine phosphorylase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reversible phosphorylytic cleavage of uridine to uracil and ribose-1-phosphate (PubMed:16751). Shows weak activity towards deoxyuridine and thymidine (PubMed:16751). The produced molecules are then utilized as carbon and energy sources or in the rescue of pyrimidine bases for nucleotide synthesis (Probable).
- Specific Function
- ATP binding
- 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]
2. DetailsUridine phosphorylase 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reversible phosphorylytic cleavage of uridine to uracil and ribose-1-phosphate which can then be utilized as carbon and energy sources or in the rescue of pyrimidine bases for nucleotide synthesis (PubMed:7488099). Shows broad substrate specificity and can also accept deoxyuridine and other analogous compounds (Probable)
- Specific Function
- deoxyuridine phosphorylase activity
- Gene Name
- UPP1
- Uniprot ID
- Q16831
- Uniprot Name
- Uridine phosphorylase 1
- Molecular Weight
- 33934.005 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 21:21 / Updated at June 12, 2020 16:52