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Identification
Name1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One
Accession NumberDB01948  (EXPT00157)
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: 487.368
Monoisotopic: 486.10772516
Chemical FormulaC26H22Cl2F2N2O
InChI KeyInChIKey=VXIYTVJEIXMAQF-UHFFFAOYSA-N
InChI
InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
IUPAC Name
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
SMILES
FC1=CC=C(C(F)=C1)C1=CC(=CC2=C1CCC(=O)N2C1=C(Cl)C=CC=C1Cl)C1CCNCC1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassPhenylquinolines
Direct ParentPhenylquinolines
Alternative Parents
Substituents
  • Phenylquinoline
  • Phenylpiperidine
  • Quinolone
  • Tetrahydroquinolone
  • Tetrahydroquinoline
  • 1,3-dichlorobenzene
  • Aralkylamine
  • Halobenzene
  • Fluorobenzene
  • Chlorobenzene
  • Benzenoid
  • Piperidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Aryl chloride
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Lactam
  • Carboxamide group
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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+0.9967
Blood Brain Barrier+0.9964
Caco-2 permeable-0.5499
P-glycoprotein substrateSubstrate0.6635
P-glycoprotein inhibitor IInhibitor0.89
P-glycoprotein inhibitor IINon-inhibitor0.6456
Renal organic cation transporterNon-inhibitor0.5262
CYP450 2C9 substrateNon-substrate0.8079
CYP450 2D6 substrateSubstrate0.5236
CYP450 3A4 substrateSubstrate0.7069
CYP450 1A2 substrateInhibitor0.8155
CYP450 2C9 inhibitorNon-inhibitor0.6626
CYP450 2D6 inhibitorNon-inhibitor0.6122
CYP450 2C19 inhibitorInhibitor0.5747
CYP450 3A4 inhibitorNon-inhibitor0.7261
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8753
Ames testNon AMES toxic0.735
CarcinogenicityNon-carcinogens0.8669
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6895 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8246
hERG inhibition (predictor II)Inhibitor0.8432
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 Solubility0.000122 mg/mLALOGPS
logP5.52ALOGPS
logP6.28ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)19.58ChemAxon
pKa (Strongest Basic)10.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.34 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity127.68 m3·mol-1ChemAxon
Polarizability48.3 Å3ChemAxon
Number of Rings5ChemAxon
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

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 17:16