6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
Star0
Identification
- Generic Name
- 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
- DrugBank Accession Number
- DB07184
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 326.454
Monoisotopic: 326.166413398 - Chemical Formula
- C16H26N2O3S
- 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
- Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.
- Pharmacodynamics
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.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 aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Aryl thioethers
- Direct Parent
- Aryl thioethers
- Alternative Parents
- Pyrimidones / Alkylarylthioethers / Vinylogous thioesters / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Sulfenyl compounds / Azacyclic compounds show 5 more
- Substituents
- Alkylarylthioether / Aromatic heteromonocyclic compound / Aryl thioether / Azacycle / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Organic nitrogen compound / Organic oxide show 11 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aliphatic sulfide, pyrimidone (CHEBI:62748)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JKXLRLDPSLZEDD-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H26N2O3S/c1-4-21-10-18-15(22-12-8-6-5-7-9-12)13(11(2)3)14(19)17-16(18)20/h11-12H,4-10H2,1-3H3,(H,17,19,20)
- IUPAC Name
- 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CCOCN1C(=O)NC(=O)C(C(C)C)=C1SC1CCCCC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 444706
- PubChem Substance
- 99443655
- ChemSpider
- 392563
- ChEBI
- 62748
- ChEMBL
- CHEMBL141966
- ZINC
- ZINC000002008218
- PDBe Ligand
- 612
- PDB Entries
- 1c1c
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 0.137 mg/mL ALOGPS logP 3.72 ALOGPS logP 3.54 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 9.88 Chemaxon pKa (Strongest Basic) -4 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 6 Chemaxon Refractivity 98.14 m3·mol-1 Chemaxon Polarizability 35.71 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 + 0.9846 Blood Brain Barrier + 0.9184 Caco-2 permeable - 0.5208 P-glycoprotein substrate Substrate 0.585 P-glycoprotein inhibitor I Inhibitor 0.7491 P-glycoprotein inhibitor II Non-inhibitor 0.7079 Renal organic cation transporter Non-inhibitor 0.6953 CYP450 2C9 substrate Non-substrate 0.8015 CYP450 2D6 substrate Non-substrate 0.823 CYP450 3A4 substrate Non-substrate 0.5241 CYP450 1A2 substrate Non-inhibitor 0.7503 CYP450 2C9 inhibitor Non-inhibitor 0.7294 CYP450 2D6 inhibitor Non-inhibitor 0.8846 CYP450 2C19 inhibitor Non-inhibitor 0.601 CYP450 3A4 inhibitor Non-inhibitor 0.5859 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5736 Ames test Non AMES toxic 0.6794 Carcinogenicity Non-carcinogens 0.8093 Biodegradation Not ready biodegradable 0.7859 Rat acute toxicity 2.4125 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9148 hERG inhibition (predictor II) Inhibitor 0.671
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

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. DetailsGag-Pol polyprotein
- 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 21:19 / Updated at June 12, 2020 16:52