Identification

Name
Dazoxiben
Accession Number
DB03052  (EXPT03297)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Benzoic acid, 4-(2-(1H-imidazol-1-yl)ethoxy)-
  • Dazoxiben
  • Dazoxibene
  • Dazoxibenum
International/Other Brands
DAZOXIBEN
Categories
UNII
09ZFC7974Q
CAS number
Not Available
Weight
Average: 232.2353
Monoisotopic: 232.08479226
Chemical Formula
C12H12N2O3
InChI Key
XQGZSYKGWHUSDH-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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThromboxane-A synthase
inhibitor
Human
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
53001
PubChem Substance
46506407
ChemSpider
47885
BindingDB
7962
ChEMBL
CHEMBL267473
Therapeutic Targets Database
DNC000518
Wikipedia
Dazoxiben

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.28 mg/mLALOGPS
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 Area64.35 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.72 m3·mol-1ChemAxon
Polarizability23.35 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.827
Blood Brain Barrier+0.8055
Caco-2 permeable-0.5529
P-glycoprotein substrateNon-substrate0.5264
P-glycoprotein inhibitor INon-inhibitor0.954
P-glycoprotein inhibitor IINon-inhibitor0.7296
Renal organic cation transporterInhibitor0.5912
CYP450 2C9 substrateNon-substrate0.817
CYP450 2D6 substrateNon-substrate0.9116
CYP450 3A4 substrateNon-substrate0.7557
CYP450 1A2 substrateInhibitor0.661
CYP450 2C9 inhibitorNon-inhibitor0.5173
CYP450 2D6 inhibitorInhibitor0.5427
CYP450 2C19 inhibitorNon-inhibitor0.5655
CYP450 3A4 inhibitorNon-inhibitor0.5862
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6723
Ames testNon AMES toxic0.802
CarcinogenicityNon-carcinogens0.9475
BiodegradationReady biodegradable0.6572
Rat acute toxicity1.8879 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6441
hERG inhibition (predictor II)Non-inhibitor0.8521
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acids
Alternative Parents
Phenoxy compounds / Phenol ethers / Imidazolyl carboxylic acids and derivatives / Benzoyl derivatives / Alkyl aryl ethers / N-substituted imidazoles / Heteroaromatic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds
show 4 more
Substituents
Benzoic acid / Phenoxy compound / Benzoyl / Phenol ether / Imidazolyl carboxylic acid derivative / Alkyl aryl ether / N-substituted imidazole / Azole / Heteroaromatic compound / Imidazole
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. Thromboxane-A synthase
Kind
Protein
Organism
Human
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Thromboxane-a synthase activity
Specific Function
Not Available
Gene Name
TBXAS1
Uniprot ID
P24557
Uniprot Name
Thromboxane-A synthase
Molecular Weight
60517.69 Da
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:17139284]
  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:17016423]
  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:10592235]
  4. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352]

Drug created on June 13, 2005 07:24 / Updated on October 01, 2018 13:29