Identification
- Generic Name
- 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
- DrugBank Accession Number
- DB08634
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL (DB08634)
- Weight
- Average: 364.4376
Monoisotopic: 364.178692644 - Chemical Formula
- C22H24N2O3
- 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
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Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 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 / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide show 7 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- pyrimidone (CHEBI:45910)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2HRU1H9M1I
- CAS number
- Not Available
- InChI Key
- KSAAUHMSLCPIEX-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
- IUPAC Name
- 6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CC(C)C1=C(CC2=CC=CC=C2)N(COCC2=CC=CC=C2)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446515
- PubChem Substance
- 99445105
- ChemSpider
- 393848
- BindingDB
- 50050533
- ChEBI
- 45910
- ChEMBL
- CHEMBL436546
- ZINC
- ZINC000003580965
- PDBe Ligand
- TNK
- PDB Entries
- 1jla / 1rt2 / 1s1v
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 0.00788 mg/mL ALOGPS logP 3.42 ALOGPS logP 4.14 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 10.23 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 58.64 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 105.28 m3·mol-1 Chemaxon Polarizability 39.6 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 + 0.9919 Blood Brain Barrier + 0.9532 Caco-2 permeable - 0.5165 P-glycoprotein substrate Substrate 0.6421 P-glycoprotein inhibitor I Inhibitor 0.6248 P-glycoprotein inhibitor II Non-inhibitor 0.8507 Renal organic cation transporter Non-inhibitor 0.5935 CYP450 2C9 substrate Non-substrate 0.7907 CYP450 2D6 substrate Non-substrate 0.8957 CYP450 3A4 substrate Substrate 0.6069 CYP450 1A2 substrate Non-inhibitor 0.6234 CYP450 2C9 inhibitor Non-inhibitor 0.7721 CYP450 2D6 inhibitor Non-inhibitor 0.8927 CYP450 2C19 inhibitor Non-inhibitor 0.7146 CYP450 3A4 inhibitor Non-inhibitor 0.7319 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6438 Ames test Non AMES toxic 0.702 Carcinogenicity Non-carcinogens 0.8154 Biodegradation Not ready biodegradable 0.7178 Rat acute toxicity 2.3833 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8803 hERG inhibition (predictor II) Inhibitor 0.5751
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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 21:33 / Updated at June 12, 2020 16:52