1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
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Identification
- Generic Name
- 1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
- DrugBank Accession Number
- DB07892
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 308.353
Monoisotopic: 308.0830777 - Chemical Formula
- C14H16N2O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism AGag-Pol polyprotein inhibitorUGag-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 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 / Hydroxypyrimidines / Hydropyrimidines / Benzene and substituted derivatives / Heteroaromatic compounds / Sulfenyl compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds show 3 more
- Substituents
- Alcohol / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Diarylthioether / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Monocyclic benzene moiety show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- aryl sulfide, pyrimidone, primary alcohol (CHEBI:43060)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HDMHBHNRWDNNCD-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H16N2O4S/c1-10-12(18)15-14(19)16(9-20-8-7-17)13(10)21-11-5-3-2-4-6-11/h2-6,17H,7-9H2,1H3,(H,15,18,19)
- IUPAC Name
- 1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
- SMILES
- CC1=C(SC2=CC=CC=C2)N(COCCO)C(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 64993
- PubChem Substance
- 99444363
- ChemSpider
- 58518
- BindingDB
- 50004152
- ChEBI
- 43060
- ChEMBL
- CHEMBL31871
- ZINC
- ZINC000006143164
- PDBe Ligand
- HEF
- PDB Entries
- 1rti
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 0.487 mg/mL ALOGPS logP 1.09 ALOGPS logP 1.55 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 9.89 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 89.35 m3·mol-1 Chemaxon Polarizability 30.59 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 - 0.6807 Blood Brain Barrier + 0.5149 Caco-2 permeable - 0.6388 P-glycoprotein substrate Substrate 0.6463 P-glycoprotein inhibitor I Non-inhibitor 0.5201 P-glycoprotein inhibitor II Non-inhibitor 0.6603 Renal organic cation transporter Non-inhibitor 0.7843 CYP450 2C9 substrate Non-substrate 0.7297 CYP450 2D6 substrate Non-substrate 0.8385 CYP450 3A4 substrate Non-substrate 0.5438 CYP450 1A2 substrate Non-inhibitor 0.8437 CYP450 2C9 inhibitor Non-inhibitor 0.6744 CYP450 2D6 inhibitor Non-inhibitor 0.8094 CYP450 2C19 inhibitor Non-inhibitor 0.6646 CYP450 3A4 inhibitor Non-inhibitor 0.5067 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6214 Ames test Non AMES toxic 0.6641 Carcinogenicity Non-carcinogens 0.7982 Biodegradation Not ready biodegradable 0.8505 Rat acute toxicity 2.1815 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9489 hERG inhibition (predictor II) Inhibitor 0.7192
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001j-4690000000-287d02b0e85153b04396 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0670-0495000000-b4d1cce9e15c5f81c0e0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0869000000-0d153bf8cf5bfe12935c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kk-0490000000-311a5a0c102baf42f3e5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0910000000-483de10ddfc60982f990 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03fr-2950000000-6d0a8c9d59eb2af0b6af Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-1920000000-3842900aa3411a485b40 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]- 181.211365 predictedDarkChem Lite v0.1.0 [M-H]- 164.45894 predictedDeepCCS 1.0 (2019) [M+H]+ 182.049465 predictedDarkChem Lite v0.1.0 [M+H]+ 166.81696 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.91023 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- Gene Name
- gag-pol
- Uniprot ID
- P03366
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 163287.51 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsGag-Pol polyprotein
- Kind
- Protein
- Organism
- Not Available
- Pharmacological action
- Unknown
- General Function
- Gag-Pol polyprotein Mediates, with Gag polyprotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spherical particles, recruiting the viral Env proteins, and packaging the genomic RNA via direct interactions with the RNA packaging sequence (Psi). Gag-Pol polyprotein may regulate its own translation, by the binding genomic RNA in the 5'-UTR. At low concentration, the polyprotein would promote translation, whereas at high concentration, the polyprotein would encapsidate genomic RNA and then shut off translation.
- Specific Function
- aspartic-type endopeptidase activity
- 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 21:26 / Updated at August 26, 2024 19:22