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Identification
Name1-(5-Tert-Butyl-2-P-Tolyl-2h-Pyrazol-3-Yl)-3-[4-(2-Morpholin-4-Yl-Ethoxy)-Naphthalen-1-Yl]-Urea
Accession NumberDB03044  (EXPT00616)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 527.6572
Monoisotopic: 527.289640075
Chemical FormulaC31H37N5O3
InChI KeyMVCOAUNKQVWQHZ-UHFFFAOYSA-N
InChI
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)
IUPAC Name
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{4-[2-(morpholin-4-yl)ethoxy]naphthalen-1-yl}urea
SMILES
CC1=CC=C(C=C1)N1N=C(C=C1NC(=O)NC1=CC=C(OCCN2CCOCC2)C2=C1C=CC=C2)C(C)(C)C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Naphthalene
  • Toluene
  • Alkyl aryl ether
  • Benzenoid
  • Oxazinane
  • Morpholine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Urea
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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+0.8737
Caco-2 permeable-0.532
P-glycoprotein substrateSubstrate0.8156
P-glycoprotein inhibitor IInhibitor0.8206
P-glycoprotein inhibitor IIInhibitor0.8018
Renal organic cation transporterNon-inhibitor0.6952
CYP450 2C9 substrateNon-substrate0.7781
CYP450 2D6 substrateNon-substrate0.7492
CYP450 3A4 substrateSubstrate0.7602
CYP450 1A2 substrateNon-inhibitor0.8708
CYP450 2C9 substrateInhibitor0.5409
CYP450 2D6 substrateNon-inhibitor0.8707
CYP450 2C19 substrateNon-inhibitor0.7406
CYP450 3A4 substrateInhibitor0.5858
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6253
Ames testNon AMES toxic0.5569
CarcinogenicityNon-carcinogens0.7383
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6340 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.51
hERG inhibition (predictor II)Inhibitor0.7139
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00375 mg/mLALOGPS
logP5.32ALOGPS
logP6.37ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)6.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.65 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity157.01 m3·mol-1ChemAxon
Polarizability59.73 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 ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Mitogen-activated protein kinase 14

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 14 Q16539 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19