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
Bedoradrine
Accession Number
DB05590
Type
Small Molecule
Groups
Investigational
Description
Not Available
Structure
Thumb
Synonyms
  • Bedoradrine
Product Ingredients
IngredientUNIICASInChI Key
Bedoradrine sulfateP875C0DV2V194785-31-4VPCOODFYDJWLHD-YMZXMBPUSA-N
Categories
UNII
4EAR229231
CAS number
194785-19-8
Weight
Average: 428.529
Monoisotopic: 428.231122138
Chemical Formula
C24H32N2O5
InChI Key
OANCEOSLKSTLTA-REWPJTCUSA-N
InChI
InChI=1S/C24H32N2O5/c1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27/h4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3/t20-,23-/m0/s1
IUPAC Name
2-{[(7S)-7-{[(2R)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino}-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-N,N-dimethylacetamide
SMILES
CN(C)C(=O)COC1=CC=C2CC[C@@H](CC2=C1)NC[C@H](O)C1=CC=C(O)C(CCO)=C1

Pharmacology

Indication

Investigated for use/treatment in asthma and labor and delivery.

Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ABeta-2 adrenergic receptor
agonist
Humans
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
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
8138654
BindingDB
85786
ChEMBL
CHEMBL2111083

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)2
2CompletedTreatmentAsthma Bronchial2
2TerminatedTreatmentAsthma Bronchial / Status Asthmaticus1

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 Solubility0.0626 mg/mLALOGPS
logP1.63ALOGPS
logP0.93ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.34ChemAxon
pKa (Strongest Basic)10.07ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area102.26 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity119.93 m3·mol-1ChemAxon
Polarizability48.19 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Tetralins
Sub Class
Not Available
Direct Parent
Tetralins
Alternative Parents
Phenol ethers / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Secondary alcohols / Amino acids and derivatives / 1,2-aminoalcohols / Dialkylamines
show 5 more
Substituents
Tetralin / Phenol ether / 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Aralkylamine / Phenol / Monocyclic benzene moiety / Tertiary carboxylic acid amide / 1,2-aminoalcohol / Amino acid or derivatives
show 18 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Agonist
General Function
Protein homodimerization activity
Specific Function
Beta-adrenergic receptors mediate the catecholamine-induced activation of adenylate cyclase through the action of G proteins. The beta-2-adrenergic receptor binds epinephrine with an approximately ...
Gene Name
ADRB2
Uniprot ID
P07550
Uniprot Name
Beta-2 adrenergic receptor
Molecular Weight
46458.32 Da
References
  1. Inoue Y, Yoshizato T, Kawarabayashi T: Investigation of beta(2)-adrenoceptor subtype selectivity and organ specificity for bedoradrine (KUR-1246), a novel tocolytic beta-adrenergic receptor stimulant. J Obstet Gynaecol Res. 2009 Jun;35(3):405-13. doi: 10.1111/j.1447-0756.2008.01001.x. [PubMed:19527375]

Drug created on November 18, 2007 11:26 / Updated on September 02, 2019 21:58