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Identification
Name1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperazin-1-Yl-3,4-Dihydroquinazolin-2(1h)-One
Accession NumberDB02873  (EXPT01266)
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: 489.345
Monoisotopic: 488.098223106
Chemical FormulaC24H20Cl2F2N4O
InChI KeyYAWZIQKDHQIHOS-UHFFFAOYSA-N
InChI
InChI=1S/C24H20Cl2F2N4O/c25-19-2-1-3-20(26)23(19)32-22-12-15(31-8-6-29-7-9-31)11-17(18(22)13-30-24(32)33)16-5-4-14(27)10-21(16)28/h1-5,10-12,29H,6-9,13H2,(H,30,33)
IUPAC Name
1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperazin-1-yl)-1,2,3,4-tetrahydroquinazolin-2-one
SMILES
FC1=CC=C(C(F)=C1)C1=C2CNC(=O)N(C2=CC(=C1)N1CCNCC1)C1=C(Cl)C=CC=C1Cl
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mitogen-activated protein kinase 14ProteinunknownNot AvailableHumanQ16539 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9499
Caco-2 permeable-0.7152
P-glycoprotein substrateSubstrate0.7995
P-glycoprotein inhibitor IInhibitor0.8267
P-glycoprotein inhibitor IINon-inhibitor0.7415
Renal organic cation transporterNon-inhibitor0.529
CYP450 2C9 substrateNon-substrate0.7838
CYP450 2D6 substrateNon-substrate0.5556
CYP450 3A4 substrateSubstrate0.6166
CYP450 1A2 substrateInhibitor0.6437
CYP450 2C9 inhibitorNon-inhibitor0.7267
CYP450 2D6 inhibitorInhibitor0.562
CYP450 2C19 inhibitorNon-inhibitor0.6782
CYP450 3A4 inhibitorNon-inhibitor0.8513
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8096
Ames testNon AMES toxic0.6562
CarcinogenicityNon-carcinogens0.868
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4396 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5062
hERG inhibition (predictor II)Inhibitor0.8775
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 Solubility0.00592 mg/mLALOGPS
logP3.93ALOGPS
logP5.09ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)15.38ChemAxon
pKa (Strongest Basic)8.86ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area47.61 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity126.31 m3·mol-1ChemAxon
Polarizability47.25 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-arylpiperazines
Alternative Parents
Substituents
  • N-arylpiperazine
  • Quinazolinamine
  • Quinazoline
  • Dialkylarylamine
  • 1,3-dichlorobenzene
  • Pyrimidone
  • Halobenzene
  • Fluorobenzene
  • Chlorobenzene
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Aryl chloride
  • Urea
  • Tertiary amine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 ]
  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 August 17, 2016 12:23