6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione

Identification

Name
6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
Accession Number
DB07184
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 326.454
Monoisotopic: 326.166413398
Chemical Formula
C16H26N2O3S
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot AvailableHIV-1
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
444706
PubChem Substance
99443655
ChemSpider
392563
ChEBI
62748
ChEMBL
CHEMBL141966
HET
612
PDB Entries
1c1c

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.137 mg/mLALOGPS
logP3.72ALOGPS
logP3.54ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity98.14 m3·mol-1ChemAxon
Polarizability35.71 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9846
Blood Brain Barrier+0.9184
Caco-2 permeable-0.5208
P-glycoprotein substrateSubstrate0.585
P-glycoprotein inhibitor IInhibitor0.7491
P-glycoprotein inhibitor IINon-inhibitor0.7079
Renal organic cation transporterNon-inhibitor0.6953
CYP450 2C9 substrateNon-substrate0.8015
CYP450 2D6 substrateNon-substrate0.823
CYP450 3A4 substrateNon-substrate0.5241
CYP450 1A2 substrateNon-inhibitor0.7503
CYP450 2C9 inhibitorNon-inhibitor0.7294
CYP450 2D6 inhibitorNon-inhibitor0.8846
CYP450 2C19 inhibitorNon-inhibitor0.601
CYP450 3A4 inhibitorNon-inhibitor0.5859
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5736
Ames testNon AMES toxic0.6794
CarcinogenicityNon-carcinogens0.8093
BiodegradationNot ready biodegradable0.7859
Rat acute toxicity2.4125 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9148
hERG inhibition (predictor II)Inhibitor0.671
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Aryl thioether / Pyrimidone / Alkylarylthioether / Hydropyrimidine / Pyrimidine / Vinylogous thioester / Vinylogous amide / Heteroaromatic compound / Urea / Lactam
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aliphatic sulfide, pyrimidone (CHEBI:62748)

Targets

Kind
Protein
Organism
HIV-1
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. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on December 01, 2017 15:47