Batefenterol

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Batefenterol
Accession Number
DB12526
Type
Small Molecule
Groups
Investigational
Description

Batefenterol has been used in trials studying the treatment of Pulmonary Disease, Chronic Obstructive.

Structure
Thumb
Synonyms
Not Available
External IDs
GSK-961081A
Product Ingredients
IngredientUNIICASInChI Key
Batefenterol succinate552KVF22JT945905-37-3BDWHLFQPZLPCIZ-XLQCLRHOSA-N
Categories
UNII
1IAT42T80T
CAS number
743461-65-6
Weight
Average: 740.25
Monoisotopic: 739.2772764
Chemical Formula
C40H42ClN5O7
InChI Key
URWYQGVSPQJGGB-DHUJRADRSA-N
InChI
InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1
IUPAC Name
1-(2-{[2-chloro-4-({[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]amino}methyl)-5-methoxyphenyl]carbamoyl}ethyl)piperidin-4-yl N-{[1,1'-biphenyl]-2-yl}carbamate
SMILES
COC1=CC(NC(=O)CCN2CCC(CC2)OC(=O)NC2=CC=CC=C2C2=CC=CC=C2)=C(Cl)C=C1CNC[C@H](O)C1=C2C=CC(=O)NC2=C(O)C=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
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.
DrugInteraction
1-benzylimidazoleThe therapeutic efficacy of Batefenterol can be decreased when used in combination with 1-benzylimidazole.
1,10-PhenanthrolineThe therapeutic efficacy of Batefenterol can be decreased when used in combination with 1,10-Phenanthroline.
2,5-Dimethoxy-4-ethylthioamphetamine2,5-Dimethoxy-4-ethylthioamphetamine may increase the central nervous system depressant (CNS depressant) activities of Batefenterol.
4-Bromo-2,5-dimethoxyamphetamine4-Bromo-2,5-dimethoxyamphetamine may increase the central nervous system depressant (CNS depressant) activities of Batefenterol.
4-Methoxyamphetamine4-Methoxyamphetamine may increase the central nervous system depressant (CNS depressant) activities of Batefenterol.
5-methoxy-N,N-dimethyltryptamine5-methoxy-N,N-dimethyltryptamine may increase the central nervous system depressant (CNS depressant) activities of Batefenterol.
7-Nitroindazole7-Nitroindazole may increase the central nervous system depressant (CNS depressant) activities of Batefenterol.
7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline may increase the central nervous system depressant (CNS depressant) activities of Batefenterol.
AbediterolThe risk or severity of adverse effects can be increased when Abediterol is combined with Batefenterol.
AcebutololThe therapeutic efficacy of Batefenterol can be decreased when used in combination with Acebutolol.
Additional Data Available
  • Extended Description
    Extended Description

    Extended description of the mechanism of action and particular properties of each drug interaction.

    Learn more
  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

    Learn more
  • Evidence Level
    Evidence Level

    A rating for the strength of the evidence supporting each drug interaction.

    Learn more
  • Action
    Action

    An effect category for each drug interaction. Know how this interaction affects the subject drug.

    Learn more
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
10372836
PubChem Substance
347828754
ChemSpider
8548280
BindingDB
50084437
ChEMBL
CHEMBL3039518

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic Obstructive Pulmonary Disease (COPD)2

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 Solubility0.00363 mg/mLALOGPS
logP4.34ALOGPS
logP4.37ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)8.49ChemAxon
pKa (Strongest Basic)9.02ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area161.49 Å2ChemAxon
Rotatable Bond Count14ChemAxon
Refractivity208.49 m3·mol-1ChemAxon
Polarizability76.52 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Biphenyls and derivatives
Direct Parent
Biphenyls and derivatives
Alternative Parents
Beta amino acids and derivatives / 8-hydroxyquinolines / Hydroquinolones / Hydroxyquinolines / Phenylcarbamic acid esters / Hydroquinolines / Anilides / Methoxyanilines / Anisoles / Benzylamines
show 25 more
Substituents
Biphenyl / Beta amino acid or derivatives / 8-hydroxyquinoline / Hydroxyquinoline / Dihydroquinolone / Phenylcarbamic acid ester / Dihydroquinoline / Quinoline / Methoxyaniline / Anilide
show 47 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:43 / Updated on September 02, 2019 22:08