ABEDITEROL

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Synonyms
Status
Molecule Category Free-form
UNII QXA167CM6F
EPA CompTox DTXSID60238605

Structure

InChI Key SFYAXIFVXBKRPK-QFIPXVFZSA-N
Smiles O=c1ccc2c([C@@H](O)CNCCCCCCOCC(F)(F)c3ccccc3)ccc(O)c2[nH]1
InChI
InChI=1S/C25H30F2N2O4/c26-25(27,18-8-4-3-5-9-18)17-33-15-7-2-1-6-14-28-16-22(31)19-10-12-21(30)24-20(19)11-13-23(32)29-24/h3-5,8-13,22,28,30-31H,1-2,6-7,14-17H2,(H,29,32)/t22-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H30F2N2O4
Molecular Weight 460.52
AlogP 4.23
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 94.58
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

Mechanism of Action Action Reference
Beta-2 adrenergic receptor agonist AGONIST PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
0.6-36.2 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.6-36.2 - - - -

Target Conservation

Protein: Beta-2 adrenergic receptor
Description: Beta-2 adrenergic receptor
Organism : Homo sapiens
P07550 ENSG00000169252

Cross References

Resources Reference
ChEBI 142077
ChEMBL CHEMBL3039530
DrugBank DB12100
FDA SRS QXA167CM6F
Guide to Pharmacology 9326
SureChEMBL SCHEMBL241483
ZINC ZINC000043150941
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