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β3-AR agonist 2

CAT: 0804-HY-U00391Size: 1 EachDry Ice: NoHazardous: No
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Description
β3-AR agonist 2 is a potent and selective β3-adrenergic receptor (β3-AR) agonist with an EC50 of 8 nM.
CAS Number
340757-05-3
UNSPSC
12352005
Target
Adrenergic Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease; Endocrinology
Assay Protocol
https://www.medchemexpress.com/L-Leucine,_N-[4-[4-[[_2R_-2-hydroxy-2-[4-hydroxy-3-[_methylsulfonyl_amino]phenyl]ethyl]amino]-1-piperidinyl]benzoyl]-.html
Solubility
10 mM in DMSO
Smiles
CC(C)C[C@@H](C(O)=O)NC(C1=CC=C(N2CCC(NC[C@H](O)C3=CC=C(O)C(NS(=O)(C)=O)=C3)CC2)C=C1)=O
Molecular Formula
C27H38N4O7S
Molecular Weight
562.68
References & Citations
[1]Hu B, et al. (4-Piperidin-1-yl) phenyl amides: potent and selective human beta (3) agonists. J Med Chem. 2001 Apr 26;44 (9) :1456-66.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
β adrenergic receptor

Chemical Information

beta3-AR agonist 2
CAS Number340757-05-3
PubChem CID10008017
IUPAC Name(2S)-2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]-4-methylpentanoic acid
Molecular FormulaC27H38N4O7S
Molecular Weight562.7
XLogP-0.1
Topological Polar Surface Area177
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Heavy Atom Count39
Formal Charge0
Complexity896
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)N2CCC(CC2)NC[C@@H](C3=CC(=C(C=C3)O)NS(=O)(=O)C)O
InChI
InChI=1S/C27H38N4O7S/c1-17(2)14-23(27(35)36)29-26(34)18-4-7-21(8-5-18)31-12-10-20(11-13-31)28-16-25(33)19-6-9-24(32)22(15-19)30-39(3,37)38/h4-9,15,17,20,23,25,28,30,32-33H,10-14,16H2,1-3H3,(H,29,34)(H,35,36)/t23-,25-/m0/s1
InChIKey
UCLMKQWLGHPTKX-ZCYQVOJMSA-N
Chemical Structure
2D Structure
2D structure of beta3-AR agonist 2
CAS: 340757-05-3
CID: 10008017
Formula: C27H38N4O7S
MW: 562.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.7
XLogP3-0.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count12
Exact Mass562.24612074
Monoisotopic Mass562.24612074
Topological Polar Surface Area177 Ų
Heavy Atom Count39
Formal Charge0
Complexity896
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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