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Lubabegron (fumarate)

CAT: 0804-HY-123012ASize: 1 EachDry Ice: NoHazardous: No
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Description
Lubabegron fumarate is a potent modulator of β-adrenergic receptor (β-AR) . Lubabegron fumarate demonstrates antagonistic behavior at the β1 and β 2 receptor subtypes and agonistic behavior at the β 3 receptor subtype in cattle. Lubabegron fumarate reduces NH3 gas emissions from an animal or its waste. Lubabegron fumarate is available as an animal supplement[1][2].
CAS Number
391926-19-5
Product Name Alternative
LY-591281; LY-488756 (fumarate)
UNSPSC
12352005
Target
Androgen Receptor
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/lubabegron-fumarate.html
Solubility
10 mM in DMSO
Smiles
OC(/C=C/C(O)=O)=O.N#CC1=C(N=CC=C1)OC2=CC=C(C=C2)CC(NC[C@H](O)COC3=C(C4=CC=CS4)C=CC=C3)(C)C
Molecular Formula
C29H29N3O3S.1/2C4H4O4
Molecular Weight
557.19
References & Citations
[1]Hwang JH, et al. Lubabegron fumarate acts as a β-adrenergic receptor antagonist in cultured bovine intramuscular and subcutaneous adipocytes. J Anim Sci. 2022 Mar 1;100 (3) :skac052.|[2]Corona A K, et al. The Impact of Lubabegron Supplementation on Meat Quality of Feedlot Steers. Meat and Muscle Biology, 2025, 9 (1) .
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Lubabegron Fumarate

See also: Lubabegron (has active moiety).

CAS Number391926-19-5
PubChem CID71587727
IUPAC Name(E)-but-2-enedioic acid;bis(2-[4-[2-[[(2S)-2-hydroxy-3-(2-thiophen-2-ylphenoxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carbonitrile)
Molecular FormulaC62H62N6O10S2
Molecular Weight1115.3
Topological Polar Surface Area306
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count24
Heavy Atom Count80
Formal Charge0
Complexity824
SMILES
CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O.CC(C)(CC1=CC=C(C=C1)OC2=C(C=CC=N2)C#N)NC[C@@H](COC3=CC=CC=C3C4=CC=CS4)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C29H29N3O3S.C4H4O4/c2*1-29(2,17-21-11-13-24(14-12-21)35-28-22(18-30)7-5-15-31-28)32-19-23(33)20-34-26-9-4-3-8-25(26)27-10-6-16-36-27;5-3(6)1-2-4(7)8/h2*3-16,23,32-33H,17,19-20H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*23-;/m00./s1
InChIKey
MEEKSPBNXICJNQ-CXUXXADZSA-N
Chemical Structure
2D Structure
2D structure of Lubabegron Fumarate
CAS: 391926-19-5
CID: 71587727
Formula: C62H62N6O10S2
MW: 1115.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1115.3
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count24
Exact Mass1114.39688454
Monoisotopic Mass1114.39688454
Topological Polar Surface Area306 Ų
Heavy Atom Count80
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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