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

Identification

Name
Ebastine
Accession Number
DB11742
Type
Small Molecule
Groups
Approved, Investigational
Description

Ebastine is under investigation for the treatment of Irritable Bowel Syndrome (IBS). Ebastine has been investigated for the treatment of Urticaria.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
TQD7Q784P1
CAS number
90729-43-4
Weight
Average: 469.6576
Monoisotopic: 469.298079497
Chemical Formula
C32H39NO2
InChI Key
MJJALKDDGIKVBE-UHFFFAOYSA-N
InChI
InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3
IUPAC Name
1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1

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
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Ebastine H1-Antihistamine ActionDrug action
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
2,5-Dimethoxy-4-ethylamphetamine2,5-Dimethoxy-4-ethylamphetamine may decrease the sedative activities of Ebastine.
2,5-Dimethoxy-4-ethylthioamphetamine2,5-Dimethoxy-4-ethylthioamphetamine may decrease the sedative activities of Ebastine.
3,4-Methylenedioxyamphetamine3,4-Methylenedioxyamphetamine may decrease the sedative activities of Ebastine.
4-Bromo-2,5-dimethoxyamphetamine4-Bromo-2,5-dimethoxyamphetamine may decrease the sedative activities of Ebastine.
AcetazolamideThe metabolism of Ebastine can be decreased when combined with Acetazolamide.
AlbendazoleThe metabolism of Ebastine can be decreased when combined with Albendazole.
AlclometasoneThe metabolism of Ebastine can be decreased when combined with Alclometasone.
AlfentanilThe metabolism of Ebastine can be decreased when combined with Alfentanil.
AlfuzosinThe metabolism of Ebastine can be decreased when combined with Alfuzosin.
AlimemazineThe risk or severity of QTc prolongation can be increased when Alimemazine is combined with Ebastine.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0060159
PubChem Compound
3191
PubChem Substance
347828100
ChemSpider
3079
BindingDB
22873
ChEBI
31528
ChEMBL
CHEMBL305660
Wikipedia
Ebastine
ATC Codes
R06AX22 — Ebastine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
4CompletedTreatmentIrritable Bowel Syndrome (IBS)1
4CompletedTreatmentUrticarias1
4RecruitingTreatmentIrritable Bowel Syndrome (IBS)1
Not AvailableUnknown StatusTreatmentCoughing1

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 Solubility6.47e-05 mg/mLALOGPS
logP6.89ALOGPS
logP6.96ChemAxon
logS-6.9ALOGPS
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)8.43ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity145.38 m3·mol-1ChemAxon
Polarizability55.41 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0gi0-0930400000-a3b7001dd8bec489cf92

Taxonomy

Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Alkyl-phenylketones / Phenylbutylamines / Butyrophenones / Phenylpropanes / Benzylethers / Benzoyl derivatives / Aryl alkyl ketones / Piperidines / Gamma-amino ketones / Trialkylamines
show 5 more
Substituents
Diphenylmethane / Alkyl-phenylketone / Butyrophenone / Phenylbutylamine / Benzylether / Phenylketone / Phenylpropane / Benzoyl / Aryl alkyl ketone / Aryl ketone
show 18 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da

Drug created on October 20, 2016 14:43 / Updated on October 08, 2018 21:35