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Identification
Name4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole
Accession NumberDB03749  (EXPT00195)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 270.2866
Monoisotopic: 270.111675712
Chemical FormulaC14H14N4O2
InChI KeyATORUNMAUREKMH-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
IUPAC Name
4-ethyl-6-[4-(1H-imidazol-4-yl)-1H-pyrazol-3-yl]benzene-1,3-diol
SMILES
CCC1=C(O)C=C(O)C(=C1)C1=NNC=C1C1=CNC=N1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassAzoles
SubclassPyrazoles
Direct parentPhenylpyrazoles
Alternative parentsResorcinols; Imidazoles; Polyols; Polyamines; Enols
Substituentsresorcinol; phenol derivative; benzene; imidazole; polyol; enol; polyamine; 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 + 0.8973
Caco-2 permeable - 0.585
P-glycoprotein substrate Non-substrate 0.6832
P-glycoprotein inhibitor I Non-inhibitor 0.9342
P-glycoprotein inhibitor II Non-inhibitor 0.9831
Renal organic cation transporter Non-inhibitor 0.8917
CYP450 2C9 substrate Non-substrate 0.8134
CYP450 2D6 substrate Non-substrate 0.8327
CYP450 3A4 substrate Non-substrate 0.7516
CYP450 1A2 substrate Inhibitor 0.7962
CYP450 2C9 substrate Non-inhibitor 0.5975
CYP450 2D6 substrate Non-inhibitor 0.7261
CYP450 2C19 substrate Inhibitor 0.6169
CYP450 3A4 substrate Inhibitor 0.5325
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5203
Ames test Non AMES toxic 0.5451
Carcinogenicity Non-carcinogens 0.8036
Biodegradation Not ready biodegradable 0.9781
Rat acute toxicity 2.1756 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.85
hERG inhibition (predictor II) Non-inhibitor 0.9182
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility4.36e-01 g/lALOGPS
logP2.08ALOGPS
logP2.58ChemAxon
logS-2.8ALOGPS
pKa (strongest acidic)8.74ChemAxon
pKa (strongest basic)5.79ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count4ChemAxon
polar surface area97.82ChemAxon
rotatable bond count3ChemAxon
refractivity75.83ChemAxon
polarizability27.64ChemAxon
number of rings3ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936782
PubChem Substance46505796
ChemSpider20120264
BindingDB50161651
HET43P
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Heat shock protein HSP 90-alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Heat shock protein HSP 90-alpha P07900 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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22