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Batefenterol

CAT: 0804-HY-12980-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12980-01Size:5 mg
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Description
Batefenterol (GSK961081; TD-5959) is a novel muscarinic receptor antagonist and β2-adrenoceptor agonist; displays high affinity for hM2, hM3 muscarinic and hβ2-adrenoceptor with Ki values of 1.4, 1.3 and 3.7 nM, respectively.
CAS Number
743461-65-6
Product Name Alternative
GSK961081; TD-5959
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Adrenergic Receptor; mAChR
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Endocrinology
Assay Protocol
https://www.medchemexpress.com/Batefenterol.html
Purity
99.72
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(OC1CCN(CCC(NC2=CC(OC)=C(CNC[C@H](O)C3=CC=C(O)C4=C3C=CC(N4)=O)C=C2Cl)=O)CC1)NC5=CC=CC=C5C6=CC=CC=C6
Molecular Formula
C40H42ClN5O7
Molecular Weight
740.24
Precautions
H302, H315, H319, H335
References & Citations
[1]Hegde SS, et al. Pharmacologic characterization of GSK-961081 (TD-5959), a first-in-class inhaled bifunctional bronchodilator possessing muscarinic receptor antagonist and β2-adrenoceptor agonist properties. J Pharmacol Exp Ther. 2014 Oct;351 (1) :190-9.|[2]Hughes AD, et al. Discovery of (R) -1- (3- ((2-chloro-4- (((2-hydroxy-2- (8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl) ethyl) amino) methyl) -5-methoxyphenyl) amino) -3-oxopropyl) piperidin-4-yl [1,1'-biphenyl]-2-ylcarbamate (TD-5959, GSK961081, batefenterol) : first-in-class dual pharmacology multivalent muscarinic antagonist and β? agonist (MABA) for the treatment of chronic obstructive pulmonary disease (COPD) . J Med Chem. 2015 Mar 26;58 (6) :2609-22.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2
Isoform
MAChR2; mAChR3

Chemical Information

Batefenterol

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

CAS Number743461-65-6
PubChem CID10372836
IUPAC Name[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
Molecular FormulaC40H42ClN5O7
Molecular Weight740.2
XLogP4.4
Topological Polar Surface Area161
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Heavy Atom Count53
Formal Charge0
Complexity1230
SMILES
COC1=CC(=C(C=C1CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6
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
InChIKey
URWYQGVSPQJGGB-DHUJRADRSA-N
Chemical Structure
2D Structure
2D structure of Batefenterol
CAS: 743461-65-6
CID: 10372836
Formula: C40H42ClN5O7
MW: 740.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight740.2
XLogP34.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count14
Exact Mass739.2772764
Monoisotopic Mass739.2772764
Topological Polar Surface Area161 Ų
Heavy Atom Count53
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA5116-10Batefenterol
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A21387-100Batefenterol 100mg
A21387-5Batefenterol 5mg
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A21387-25Batefenterol 25mg
A21387-10Batefenterol 10mg

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