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Identification
NameDazoxiben
Accession NumberDB03052  (EXPT03297)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
Synonyms
SynonymLanguageCode
Benzoic acid, 4-(2-(1H-imidazol-1-yl)ethoxy)-Not AvailableNot Available
DazoxibenSpanishINN
DazoxibeneFrenchINN
DazoxibenumLatinINN
SaltsNot Available
Brand names
NameCompany
DAZOXIBENNot Available
Brand mixturesNot Available
Categories
CAS numberNot Available
WeightAverage: 232.2353
Monoisotopic: 232.08479226
Chemical FormulaC12H12N2O3
InChI KeyXQGZSYKGWHUSDH-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)
IUPAC Name
4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid
SMILES
OC(=O)C1=CC=C(OCCN2C=CN=C2)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentBenzoic Acids
Alternative parentsImidazolyl Carboxylic Acids and Derivatives; Phenol Ethers; Benzoyl Derivatives; Alkyl Aryl Ethers; N-substituted Imidazoles; Carboxylic Acids; Enolates; Polyamines
Substituentsimidazolyl carboxylic acid derivative; benzoyl; phenol ether; alkyl aryl ether; n-substituted imidazole; imidazole; azole; polyamine; carboxylic acid; ether; enolate; carboxylic acid derivative; amine; organonitrogen compound
Classification descriptionThis compound belongs to the benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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 + 0.827
Blood Brain Barrier + 0.8055
Caco-2 permeable - 0.5529
P-glycoprotein substrate Non-substrate 0.5264
P-glycoprotein inhibitor I Non-inhibitor 0.954
P-glycoprotein inhibitor II Non-inhibitor 0.7296
Renal organic cation transporter Inhibitor 0.5912
CYP450 2C9 substrate Non-substrate 0.817
CYP450 2D6 substrate Non-substrate 0.9116
CYP450 3A4 substrate Non-substrate 0.7557
CYP450 1A2 substrate Inhibitor 0.661
CYP450 2C9 substrate Non-inhibitor 0.5173
CYP450 2D6 substrate Inhibitor 0.5427
CYP450 2C19 substrate Non-inhibitor 0.5655
CYP450 3A4 substrate Non-inhibitor 0.5862
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6723
Ames test Non AMES toxic 0.802
Carcinogenicity Non-carcinogens 0.9475
Biodegradation Ready biodegradable 0.6572
Rat acute toxicity 1.8879 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6441
hERG inhibition (predictor II) Non-inhibitor 0.8521
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.28e+00 g/lALOGPS
logP1.44ALOGPS
logP0.51ChemAxon
logS-2.3ALOGPS
pKa (strongest acidic)4.36ChemAxon
pKa (strongest basic)6.77ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count1ChemAxon
polar surface area64.35ChemAxon
rotatable bond count5ChemAxon
refractivity61.72ChemAxon
polarizability23.35ChemAxon
number of rings2ChemAxon
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 Compound53001
PubChem Substance46506407
BindingDB7962
Therapeutic Targets DatabaseDNC000518
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Thromboxane-A synthase

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Thromboxane-A synthase P24557 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
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

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