1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE

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
TargetActionsOrganism
UGag-Pol polyproteinNot 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
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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
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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
PubChem Compound
64993
PubChem Substance
99444363
ChemSpider
58518
BindingDB
50004152
ChEBI
43060
ChEMBL
CHEMBL31871
ZINC
ZINC000006143164
PDBe Ligand
HEF
PDB Entries
1rti

Clinical Trials

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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns

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
PropertyValueSource
Water Solubility0.487 mg/mLALOGPS
logP1.09ALOGPS
logP1.55Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)9.89Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area78.87 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity89.35 m3·mol-1Chemaxon
Polarizability30.59 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6807
Blood Brain Barrier+0.5149
Caco-2 permeable-0.6388
P-glycoprotein substrateSubstrate0.6463
P-glycoprotein inhibitor INon-inhibitor0.5201
P-glycoprotein inhibitor IINon-inhibitor0.6603
Renal organic cation transporterNon-inhibitor0.7843
CYP450 2C9 substrateNon-substrate0.7297
CYP450 2D6 substrateNon-substrate0.8385
CYP450 3A4 substrateNon-substrate0.5438
CYP450 1A2 substrateNon-inhibitor0.8437
CYP450 2C9 inhibitorNon-inhibitor0.6744
CYP450 2D6 inhibitorNon-inhibitor0.8094
CYP450 2C19 inhibitorNon-inhibitor0.6646
CYP450 3A4 inhibitorNon-inhibitor0.5067
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6214
Ames testNon AMES toxic0.6641
CarcinogenicityNon-carcinogens0.7982
BiodegradationNot ready biodegradable0.8505
Rat acute toxicity2.1815 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9489
hERG inhibition (predictor II)Inhibitor0.7192
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001j-4690000000-287d02b0e85153b04396
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0670-0495000000-b4d1cce9e15c5f81c0e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0869000000-0d153bf8cf5bfe12935c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kk-0490000000-311a5a0c102baf42f3e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0910000000-483de10ddfc60982f990
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-2950000000-6d0a8c9d59eb2af0b6af
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1920000000-3842900aa3411a485b40
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.211365
predicted
DarkChem Lite v0.1.0
[M-H]-164.45894
predicted
DeepCCS 1.0 (2019)
[M+H]+182.049465
predicted
DarkChem Lite v0.1.0
[M+H]+166.81696
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.91023
predicted
DeepCCS 1.0 (2019)

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
  1. 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 June 12, 2020 16:52