Epetraborole

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Epetraborole
Accession Number
DB11744
Type
Small Molecule
Groups
Investigational
Description

Epetraborole has been used in trials studying the treatment of Infections, Bacterial, Infections, Intestinal, Infections, Urinary Tract, and Community-acquired Infection.

Structure
Thumb
Synonyms
Not Available
External IDs
AN-3365 / AN3365 / GSK-2251052 / GSK2251052
Product Ingredients
IngredientUNIICASInChI Key
Epetraborole HydrochlorideMM0NZY12FA1234563-16-6DADYQGIQOBJGIW-HNCPQSOCSA-N
Categories
UNII
6MC93Z2DF9
CAS number
1093643-37-8
Weight
Average: 237.06
Monoisotopic: 237.117238
Chemical Formula
C11H16BNO4
InChI Key
FXQIIDINBDJDKL-SNVBAGLBSA-N
InChI
InChI=1S/C11H16BNO4/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10/h1,3-4,10,14-15H,2,5-7,13H2/t10-/m1/s1
IUPAC Name
(3S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1,3-dihydro-2,1-benzoxaborol-1-ol
SMILES
NC[C@H]1OB(O)C2=C1C=CC=C2OCCCO

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
DrugInteraction
(R)-warfarinThe risk or severity of bleeding can be increased when Epetraborole is combined with (R)-warfarin.
(S)-WarfarinThe risk or severity of bleeding can be increased when Epetraborole is combined with (S)-Warfarin.
4-hydroxycoumarinThe risk or severity of bleeding can be increased when Epetraborole is combined with 4-hydroxycoumarin.
AcenocoumarolThe risk or severity of bleeding can be increased when Epetraborole is combined with Acenocoumarol.
Adenovirus type 7 vaccine liveThe therapeutic efficacy of Adenovirus type 7 vaccine live can be decreased when used in combination with Epetraborole.
Anthrax immune globulin humanThe therapeutic efficacy of Anthrax immune globulin human can be decreased when used in combination with Epetraborole.
Anthrax vaccineThe therapeutic efficacy of Anthrax vaccine can be decreased when used in combination with Epetraborole.
Bacillus calmette-guerin substrain connaught live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain connaught live antigen can be decreased when used in combination with Epetraborole.
Bacillus calmette-guerin substrain danish 1331 live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain danish 1331 live antigen can be decreased when used in combination with Epetraborole.
Bacillus calmette-guerin substrain tice live antigenThe therapeutic efficacy of Bacillus calmette-guerin substrain tice live antigen can be decreased when used in combination with Epetraborole.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

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  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

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Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
46836890
PubChem Substance
347828102
ChemSpider
32698085
ChEMBL
CHEMBL3549142

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedOtherCommunity-Acquired Infections1
1CompletedTreatmentBacterial Infections1
1CompletedTreatmentGram-Negative Bacterial Infections1
1TerminatedOtherCommunity-Acquired Infections2
2TerminatedTreatmentInfections, Intestinal1
2TerminatedTreatmentUrinary Tract Infections (UTIs)1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.04 mg/mLALOGPS
logP0.08ALOGPS
logP-0.43ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)7.92ChemAxon
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area84.94 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.88 m3·mol-1ChemAxon
Polarizability25.48 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Aralkylamines / Alkyl aryl ethers / Oxaborole derivatives / Boronic acid esters / Oxacyclic compounds / Organic metalloid salts / Primary alcohols / Organometalloid compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Phenol ether / Alkyl aryl ether / Aralkylamine / Boronic acid ester / 1,2-oxaborole derivative / Boronic acid derivative / Oxacycle / Organoheterocyclic compound / Organic metalloid salt / Ether
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 14:44 / Updated on June 04, 2019 07:26