NAV

Batefenterol

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

Identification

Generic Name
Batefenterol
DrugBank Accession Number
DB12526
Background

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

Type
Small Molecule
Groups
Investigational
Structure
Similar Structures
Weight
Average: 740.25
Monoisotopic: 739.2772764
Chemical Formula
C40H42ClN5O7
Synonyms
  • Batefenterol
External IDs
  • GSK-961081A
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Integrate drug-drug
interactions in your software
AcebutololThe therapeutic efficacy of Batefenterol can be decreased when used in combination with Acebutolol.
AclidiniumThe risk or severity of adverse effects can be increased when Batefenterol is combined with Aclidinium.
AlfentanilThe risk or severity of adverse effects can be increased when Batefenterol is combined with Alfentanil.
AlfuzosinThe therapeutic efficacy of Batefenterol can be decreased when used in combination with Alfuzosin.
AlloinThe therapeutic efficacy of Alloin can be decreased when used in combination with Batefenterol.
Food Interactions
Not Available

Products

Drug product information from 10+ global regions
Our datasets provide approved product information including:
dosage, form, labeller, route of administration, and marketing period.
Access now
Access drug product information from over 10 global regions.
Access now
Product Ingredients
IngredientUNIICASInChI Key
Batefenterol succinate552KVF22JT945905-37-3BDWHLFQPZLPCIZ-XLQCLRHOSA-N

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
1,2-aminoalcohol / 1-hydroxy-2-unsubstituted benzenoid / 8-hydroxyquinoline / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives / Anilide / Anisole / Aralkylamine
show 47 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
1IAT42T80T
CAS number
743461-65-6
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

References

General References
Not Available
PubChem Compound
10372836
PubChem Substance
347828754
ChemSpider
8548280
BindingDB
50084437
ChEMBL
CHEMBL3039518
ZINC
ZINC000096941866

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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/MSsplash10-0f6y-0223020900-208a5cad58718d5c701e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00g0-0121270900-edbc856ce0568e32d719
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0096-0023080900-6eac1c3d7ec212caa215
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-0972130800-cc705c91ba998b454089
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01rf-2335090400-a1905a6cb5286bd7b991
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9811131400-119ae5b6761166e005ce
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-245.62698
predicted
DeepCCS 1.0 (2019)
[M+H]+247.45186
predicted
DeepCCS 1.0 (2019)
[M+Na]+253.0577
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:43 / Updated at February 21, 2021 18:53