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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 527.6572
Monoisotopic: 527.289640075
Chemical FormulaC31H37N5O3
InChI KeyInChIKey=MVCOAUNKQVWQHZ-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsNaphthalenes; Phenol Ethers; Toluenes; Alkyl Aryl Ethers; Morpholines; Tertiary Amines; Polyamines
Substituentsphenol ether; alkyl aryl ether; toluene; morpholine; benzene; oxazinane; tertiary amine; ether; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
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
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.8737
Caco-2 permeable - 0.532
P-glycoprotein substrate Substrate 0.8156
P-glycoprotein inhibitor I Inhibitor 0.8206
P-glycoprotein inhibitor II Inhibitor 0.8018
Renal organic cation transporter Non-inhibitor 0.6952
CYP450 2C9 substrate Non-substrate 0.7781
CYP450 2D6 substrate Non-substrate 0.7492
CYP450 3A4 substrate Substrate 0.7602
CYP450 1A2 substrate Non-inhibitor 0.8708
CYP450 2C9 substrate Inhibitor 0.5409
CYP450 2D6 substrate Non-inhibitor 0.8707
CYP450 2C19 substrate Non-inhibitor 0.7406
CYP450 3A4 substrate Inhibitor 0.5858
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6253
Ames test Non AMES toxic 0.5569
Carcinogenicity Non-carcinogens 0.7383
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.6340 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Strong inhibitor 0.51
hERG inhibition (predictor II) Inhibitor 0.7139
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.75e-03 g/lALOGPS
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 area80.65ChemAxon
rotatable bond count8ChemAxon
refractivity157.01ChemAxon
polarizability59.73ChemAxon
number of rings5ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound156422
PubChem Substance46506062
BindingDB13533
HETB96
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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