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Identification
Name3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
Accession NumberDB07051
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: 245.297
Monoisotopic: 245.129002798
Chemical FormulaC14H17N2O2
InChI KeyBUIZDUYEIRRDAV-UHFFFAOYSA-O
InChI
InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1
IUPAC Name
4-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium
SMILES
CCOC(=O)C1=C(C)N([NH+]=C1C)C1=CC=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
cAMP-specific 3',5'-cyclic phosphodiesterase 4DProteinunknownNot AvailableHumanQ08499 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 EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9869
Blood Brain Barrier+0.9822
Caco-2 permeable+0.5896
P-glycoprotein substrateNon-substrate0.8965
P-glycoprotein inhibitor INon-inhibitor0.8481
P-glycoprotein inhibitor IINon-inhibitor0.6832
Renal organic cation transporterNon-inhibitor0.8969
CYP450 2C9 substrateNon-substrate0.7863
CYP450 2D6 substrateNon-substrate0.8527
CYP450 3A4 substrateNon-substrate0.5534
CYP450 1A2 substrateInhibitor0.7786
CYP450 2C9 inhibitorInhibitor0.5978
CYP450 2D6 inhibitorNon-inhibitor0.8205
CYP450 2C19 inhibitorInhibitor0.8637
CYP450 3A4 inhibitorNon-inhibitor0.8645
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8272
Ames testNon AMES toxic0.6589
CarcinogenicityNon-carcinogens0.6495
BiodegradationNot ready biodegradable0.929
Rat acute toxicity2.6020 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9592
hERG inhibition (predictor II)Non-inhibitor0.8743
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 Solubility0.0355 mg/mLALOGPS
logP0.4ALOGPS
logP2.75ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)1.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.37 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.15 m3·mol-1ChemAxon
Polarizability27.55 Å3ChemAxon
Number of Rings2ChemAxon
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 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
  • Pyrazole-4-carboxylic acid or derivatives
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic cation
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot 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 September 15, 2010 15:18 / Updated on August 17, 2016 12:24