Hexobendine

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
Hexobendine
Accession Number
DB13265
Type
Small Molecule
Groups
Approved
Description

Hexobendine is a medication used to cause vasodilation, to treat several conditions including angina pectoris. It has not been approved in the United States or the United Kingdom, but has been used widely in Austria and Germany 1.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
B6X4SYR93B
CAS number
54-03-5
Weight
Average: 592.686
Monoisotopic: 592.299595625
Chemical Formula
C30H44N2O10
InChI Key
KRQAMFQCSAJCRH-UHFFFAOYSA-N
InChI
InChI=1S/C30H44N2O10/c1-31(11-9-15-41-29(33)21-17-23(35-3)27(39-7)24(18-21)36-4)13-14-32(2)12-10-16-42-30(34)22-19-25(37-5)28(40-8)26(20-22)38-6/h17-20H,9-16H2,1-8H3
IUPAC Name
3-[methyl(2-{methyl[3-(3,4,5-trimethoxybenzoyloxy)propyl]amino}ethyl)amino]propyl 3,4,5-trimethoxybenzoate
SMILES
COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN(C)CCN(C)CCCOC(=O)C1=CC(OC)=C(OC)C(OC)=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
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
Patent BlueThe therapeutic efficacy of Hexobendine can be decreased when used in combination with Patent Blue.
Additional Data Available
  • Extended Description
    Extended Description

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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

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Food Interactions
Not Available

References

General References
  1. M.J. Denham (2012). The Treatment of Medical Problems in the Elderly Volume 3. Springer Science & Business Media. [ISBN:9789401162234]
External Links
ChemSpider
5573
BindingDB
50225480
ChEBI
135843
ChEMBL
CHEMBL127300
Wikipedia
Hexobendine
ATC Codes
C01DX06 — Hexobendine

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0599 mg/mLALOGPS
logP3.16ALOGPS
logP2.99ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)9.26ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area114.46 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity158.75 m3·mol-1ChemAxon
Polarizability65.57 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

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 gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Gallic acid and derivatives
Alternative Parents
P-methoxybenzoic acids and derivatives / M-methoxybenzoic acids and derivatives / Benzoic acid esters / Phenoxy compounds / Methoxybenzenes / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Trialkylamines
show 5 more
Substituents
Gallic acid or derivatives / M-methoxybenzoic acid or derivatives / P-methoxybenzoic acid or derivatives / Benzoate ester / Anisole / Benzoyl / Phenoxy compound / Phenol ether / Methoxybenzene / Alkyl aryl ether
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:38 / Updated on June 04, 2019 07:49