NAV

Bedoradrine

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

Identification

Generic Name
Bedoradrine
DrugBank Accession Number
DB05590
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 428.529
Monoisotopic: 428.231122138
Chemical Formula
C24H32N2O5
Synonyms
  • Bedoradrine
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Pharmacology

Indication

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

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Contraindications & Blackbox Warnings
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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

Adverse Effects
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Toxicity

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

Products

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Product Ingredients
IngredientUNIICASInChI Key
Bedoradrine sulfateP875C0DV2V194785-31-4VPCOODFYDJWLHD-YMZXMBPUSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,2-aminoalcohol / 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives / Aralkylamine / Aromatic alcohol / Aromatic homopolycyclic compound / Carbonyl group
show 18 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
4EAR229231
CAS number
194785-19-8
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

References

General References
Not Available
ChemSpider
8138654
BindingDB
85786
ChEMBL
CHEMBL2111083
ZINC
ZINC000000584203

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAsthma2
2TerminatedTreatmentAsthma / Status Asthmaticus1
1CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)2

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/MSsplash10-01tc-9008800000-c608301edd5b17f49016
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00b9-4006900000-13ff82c073a01549a7ce
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-2019100000-049e9f4bf94fc1504c66
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-9001000000-1dab393250b71490b8d5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0229-1908000000-926ff4cea1b6c59751bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-2509100000-b5bc12adfcdd91749d64
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.5178146
predicted
DarkChem Lite v0.1.0
[M-H]-198.19199
predicted
DeepCCS 1.0 (2019)
[M+H]+212.5822146
predicted
DarkChem Lite v0.1.0
[M+H]+200.58754
predicted
DeepCCS 1.0 (2019)
[M+Na]+212.5686146
predicted
DarkChem Lite v0.1.0
[M+Na]+206.50008
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-2 adrenergic receptor
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. [Article]

Drug created at November 18, 2007 18:26 / Updated at February 21, 2021 18:51