Structure

InChI Key FCSXYHUNDAXDRH-QVRIGTRMSA-N
Smiles COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)C(O)C(O)C(=O)O
InChI
InChI=1S/C19H24N2O4.C4H6O6/c1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-1(3(7)8)2(6)4(9)10/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t13-,19+;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30N2O10
Molecular Weight 494.5
AlogP 2.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 90.82
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

Mechanism of Action Action Reference
Beta-2 adrenergic receptor agonist AGONIST DailyMed
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
0.1259 - - - -

Target Conservation

Protein: Beta-2 adrenergic receptor

Description: Beta-2 adrenergic receptor

Organism : Homo sapiens

P07550 ENSG00000169252

Cross References

Resources Reference
ChEBI 408174
ChEMBL CHEMBL1951071
FDA SRS 5P8VJ2I235
KEGG D07463
PubChem 9827062
SureChEMBL SCHEMBL545849
ZINC ZINC02599970