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TD-5471 (hydrochloride)

CAT: 0804-HY-19942A-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-19942A-01Size:1 mg
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Description
TD-5471 hydrochloride is a potent and selective full agonist of the human β2-adrenoceptor.
CAS Number
530084-35-6
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/TD-5471_(hydrochloride).html
Solubility
10 mM in DMSO
Smiles
O=C1NC2=C(C([C@@H](O)CNCCC3=CC=C(NC4=CC(C5=CC=CC=C5)=C(OC)C=C4)C=C3)=CC=C2O)C=C1.[H]Cl
Molecular Formula
C32H32ClN3O4
Molecular Weight
558.07
References & Citations
[1]Jacobsen JR, et al. Multivalent design of long-acting β (2) -adrenoceptor agonists incorporating biarylamines. Bioorg Med Chem Lett. 2014 Jun 15;24 (12) :2625-30.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
β adrenergic receptor

Chemical Information

TD-5471 hydrochloride
CAS Number530084-35-6
PubChem CID11249914
IUPAC Name8-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethylamino]ethyl]-1H-quinolin-2-one;hydrochloride
Molecular FormulaC32H32ClN3O4
Molecular Weight558.1
Topological Polar Surface Area103
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity794
SMILES
COC1=C(C=C(C=C1)NC2=CC=C(C=C2)CCNC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)C5=CC=CC=C5.Cl
InChI
InChI=1S/C32H31N3O4.ClH/c1-39-30-15-11-24(19-27(30)22-5-3-2-4-6-22)34-23-9-7-21(8-10-23)17-18-33-20-29(37)25-12-14-28(36)32-26(25)13-16-31(38)35-32;/h2-16,19,29,33-34,36-37H,17-18,20H2,1H3,(H,35,38);1H/t29-;/m0./s1
InChIKey
RNKVXNOAIUAJNK-JMAPEOGHSA-N
Chemical Structure
2D Structure
2D structure of TD-5471 hydrochloride
CAS: 530084-35-6
CID: 11249914
Formula: C32H32ClN3O4
MW: 558.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.1
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass557.2081342
Monoisotopic Mass557.2081342
Topological Polar Surface Area103 Ų
Heavy Atom Count40
Formal Charge0
Complexity794
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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