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Identification
Name2-[(2-Oxo-2-Piperidin-1-Ylethyl)Thio]-6-(Trifluoromethyl)Pyrimidin-4(1h)-One
Accession NumberDB03009  (EXPT00609)
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: 321.319
Monoisotopic: 321.075882012
Chemical FormulaC12H14F3N3O2S
InChI KeyInChIKey=UDBHGUOSOKOIAX-UHFFFAOYSA-N
InChI
InChI=1S/C12H14F3N3O2S/c13-12(14,15)8-6-9(19)17-11(16-8)21-7-10(20)18-4-2-1-3-5-18/h6H,1-5,7H2,(H,16,17,19)
IUPAC Name
2-{[4-hydroxy-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}-1-(piperidin-1-yl)ethan-1-one
SMILES
OC1=CC(=NC(SCC(=O)N2CCCCC2)=N1)C(F)(F)F
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassN-acylpiperidines
Direct ParentN-acylpiperidines
Alternative Parents
Substituents
  • N-acyl-piperidine
  • Hydroxypyrimidine
  • Alkylarylthioether
  • Pyrimidine
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Carboxamide group
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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+0.884
Blood Brain Barrier+0.8715
Caco-2 permeable-0.5231
P-glycoprotein substrateNon-substrate0.6451
P-glycoprotein inhibitor IInhibitor0.6066
P-glycoprotein inhibitor IIInhibitor0.5419
Renal organic cation transporterInhibitor0.5921
CYP450 2C9 substrateNon-substrate0.7618
CYP450 2D6 substrateNon-substrate0.7106
CYP450 3A4 substrateNon-substrate0.5255
CYP450 1A2 substrateNon-inhibitor0.7262
CYP450 2C9 inhibitorInhibitor0.5199
CYP450 2D6 inhibitorNon-inhibitor0.8067
CYP450 2C19 inhibitorNon-inhibitor0.6448
CYP450 3A4 inhibitorNon-inhibitor0.5866
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6071
Ames testNon AMES toxic0.6938
CarcinogenicityNon-carcinogens0.8908
BiodegradationNot ready biodegradable0.996
Rat acute toxicity2.7016 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.952
hERG inhibition (predictor II)Inhibitor0.6572
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 Solubility0.518 mg/mLALOGPS
logP2.51ALOGPS
logP2.57ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)11.59ChemAxon
pKa (Strongest Basic)-1.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.32 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.31 m3·mol-1ChemAxon
Polarizability29.18 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 Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Carriers

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Transporter activity
Specific Function:
Lipid transport protein in adipocytes. Binds both long chain fatty acids and retinoic acid. Delivers long-chain fatty acids and retinoic acid to their cognate receptors in the nucleus (By similarity).
Gene Name:
FABP4
Uniprot ID:
P15090
Molecular Weight:
14718.815 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
  3. 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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19