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Identification
Name1-(4-Methoxyphenyl)-3,5-Dimethyl-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester
Accession NumberDB04469  (EXPT00210)
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: 274.315
Monoisotopic: 274.131742452
Chemical FormulaC15H18N2O3
InChI KeyInChIKey=ZDSXCFSUGVAQSB-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3
IUPAC Name
ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate
SMILES
CCOC(=O)C1=C(C)N(N=C1C)C1=CC=C(OC)C=C1
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
  • Methoxyaniline
  • Methoxybenzene
  • Pyrazole-4-carboxylic acid or derivatives
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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+0.9794
Caco-2 permeable+0.6401
P-glycoprotein substrateNon-substrate0.8597
P-glycoprotein inhibitor INon-inhibitor0.6961
P-glycoprotein inhibitor IINon-inhibitor0.6885
Renal organic cation transporterNon-inhibitor0.8407
CYP450 2C9 substrateNon-substrate0.7803
CYP450 2D6 substrateNon-substrate0.8271
CYP450 3A4 substrateSubstrate0.5445
CYP450 1A2 substrateInhibitor0.8298
CYP450 2C9 inhibitorNon-inhibitor0.6915
CYP450 2D6 inhibitorNon-inhibitor0.8489
CYP450 2C19 inhibitorInhibitor0.8074
CYP450 3A4 inhibitorNon-inhibitor0.9312
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7875
Ames testNon AMES toxic0.6117
CarcinogenicityNon-carcinogens0.8235
BiodegradationNot ready biodegradable0.9272
Rat acute toxicity2.3905 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9652
hERG inhibition (predictor II)Non-inhibitor0.9067
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 Solubility0.231 mg/mLALOGPS
logP2.88ALOGPS
logP2.59ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)1.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area53.35 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity77.4 m3·mol-1ChemAxon
Polarizability30.23 Å3ChemAxon
Number of Rings2ChemAxon
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:
Ubiquitin protein ligase binding
Specific Function:
Hydrolyzes the second messenger cAMP, which is a key regulator of many important physiological processes.
Gene Name:
PDE4D
Uniprot ID:
Q08499
Molecular Weight:
91114.1 Da
References
  1. 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 12:24