You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione
Accession NumberDB07184
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 326.454
Monoisotopic: 326.166413398
Chemical FormulaC16H26N2O3S
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • Alkylarylthioether
  • Pyrimidone
  • Vinylogous thioester
  • Hydropyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Urea
  • Lactam
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 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...
Gene Name:
gag-pol
Uniprot ID:
P04585
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 ]
Comments
comments powered by Disqus
Drug created on September 15, 2010 15:19 / Updated on August 17, 2016 12:24