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Identification
Name4-[5-[2-(1-Phenyl-Ethylamino)-Pyrimidin-4-Yl]-1-Methyl-4-(3-Trifluoromethylphenyl)-1h-Imidazol-2-Yl]-Piperidine
Accession NumberDB01761  (EXPT00004)
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: 506.5653
Monoisotopic: 506.240579573
Chemical FormulaC28H29F3N6
InChI KeyInChIKey=QICPQLFMWYQJGX-SFHVURJKSA-N
InChI
InChI=1S/C28H29F3N6/c1-18(19-7-4-3-5-8-19)34-27-33-16-13-23(35-27)25-24(21-9-6-10-22(17-21)28(29,30)31)36-26(37(25)2)20-11-14-32-15-12-20/h3-10,13,16-18,20,32H,11-12,14-15H2,1-2H3,(H,33,34,35)/t18-/m0/s1
IUPAC Name
4-[1-methyl-2-(piperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
SMILES
C[[email protected]](NC1=NC=CC(=N1)C1=C(N=C(C2CCNCC2)N1C)C1=CC(=CC=C1)C(F)(F)F)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentPhenylimidazoles
Alternative Parents
Substituents
  • 4-phenylimidazole
  • 5-phenylimidazole
  • 1,2,4,5-tetrasubstituted imidazole
  • Aralkylamine
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Pyrimidine
  • Piperidine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • 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+1.0
Blood Brain Barrier+0.8105
Caco-2 permeable-0.5338
P-glycoprotein substrateSubstrate0.7577
P-glycoprotein inhibitor INon-inhibitor0.5548
P-glycoprotein inhibitor IINon-inhibitor0.5251
Renal organic cation transporterInhibitor0.5969
CYP450 2C9 substrateNon-substrate0.8446
CYP450 2D6 substrateNon-substrate0.7417
CYP450 3A4 substrateSubstrate0.5665
CYP450 1A2 substrateInhibitor0.7134
CYP450 2C9 inhibitorNon-inhibitor0.7679
CYP450 2D6 inhibitorNon-inhibitor0.7213
CYP450 2C19 inhibitorNon-inhibitor0.5803
CYP450 3A4 inhibitorNon-inhibitor0.7089
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.634
Ames testNon AMES toxic0.7497
CarcinogenicityNon-carcinogens0.8818
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7156 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8668
hERG inhibition (predictor II)Inhibitor0.9294
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 Solubility0.00438 mg/mLALOGPS
logP5.43ALOGPS
logP5.54ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)14.11ChemAxon
pKa (Strongest Basic)10.02ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.66 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity140 m3·mol-1ChemAxon
Polarizability53.39 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
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

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Protein serine/threonine kinase activity
Specific Function:
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
Gene Name:
MAPK14
Uniprot ID:
Q16539
Molecular Weight:
41292.885 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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:15