Reproterol

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

Identification

Name
Reproterol
Accession Number
DB12846
Type
Small Molecule
Groups
Investigational
Description

Reproterol has been used in trials studying the treatment of Asthma, Exercise-Induced.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
11941YC6RN
CAS number
54063-54-6
Weight
Average: 389.412
Monoisotopic: 389.169918861
Chemical Formula
C18H23N5O5
InChI Key
WVLAAKXASPCBGT-UHFFFAOYSA-N
InChI
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3
IUPAC Name
7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O

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
AcebutololThe therapeutic efficacy of Reproterol can be decreased when used in combination with Acebutolol.
AcepromazineAcepromazine may decrease the vasoconstricting activities of Reproterol.
AlfuzosinThe therapeutic efficacy of Reproterol can be decreased when used in combination with Alfuzosin.
AmitriptylineThe therapeutic efficacy of Reproterol can be decreased when used in combination with Amitriptyline.
AmoxapineAmoxapine may decrease the vasoconstricting activities of Reproterol.
AripiprazoleAripiprazole may decrease the vasoconstricting activities of Reproterol.
AsenapineAsenapine may decrease the vasoconstricting activities of Reproterol.
AtenololThe therapeutic efficacy of Reproterol can be decreased when used in combination with Atenolol.
Benzylpenicilloyl PolylysineReproterol may decrease effectiveness of Benzylpenicilloyl Polylysine as a diagnostic agent.
BetaxololThe therapeutic efficacy of Reproterol can be decreased when used in combination with Betaxolol.
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
25654
PubChem Substance
347829007
ChemSpider
23898
ChEBI
135612
ChEMBL
CHEMBL1095607
Wikipedia
Reproterol
ATC Codes
R03AC15 — ReproterolR03AK05 — Reproterol and sodium cromoglicateR03CC14 — Reproterol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAsthma, Exercise-Induced1

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 Solubility2.88 mg/mLALOGPS
logP-0.11ALOGPS
logP-1.2ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)8.84ChemAxon
pKa (Strongest Basic)9.66ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area131.16 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity101.96 m3·mol-1ChemAxon
Polarizability39.7 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
Xanthines
Alternative Parents
6-oxopurines / Alkaloids and derivatives / Resorcinols / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Pyrimidones / Aralkylamines / N-substituted imidazoles / Benzene and substituted derivatives / Vinylogous amides
show 11 more
Substituents
Xanthine / 6-oxopurine / Purinone / Alkaloid or derivatives / Resorcinol / 1-hydroxy-4-unsubstituted benzenoid / Pyrimidone / 1-hydroxy-2-unsubstituted benzenoid / Aralkylamine / Phenol
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 18:42 / Updated on August 02, 2018 06:44