Abediterol
5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
Molecular Identity
Abediterol
5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
PubChem CID: 11962616
Abediterol is a quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has a role as a beta-adrenergic agonist. It is a quinolone, an ether, a secondary alcohol, an organofluorine compound, a monohydroxyquinoline and a secondary amino compound.
2D Structure
Properties
C25H30F2N2O4
Molecular Formula
460.50
Molecular Weight
g/mol
460.2174
Exact Mass
Da
3.1
XLogP
Drug-like (Lipinski: < 5)
90.8
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
7
H-Bond Acceptors
628
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C=C1)C(COCCCCCCNCC(C2=C3C=CC(=O)NC3=C(C=C2)O)O)(F)FIsomeric SMILES
SMILES: C1=CC=C(C=C1)C(COCCCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)(F)FSynonyms(20)
Abediterol915133-65-2LAS100977QXA167CM6FabediterolumLAS 100977LAS-1009775-((1R)-2-((6-(2,2-Difluoro-2-phenylethoxy)hexyl)amino)-1-hydroxyethyl)-8-hydroxyquinolin-2(1H)-one5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-oneCHEBI:142077DTXSID602386055-[(1R)-2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one5-[(1R)-2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hydroxyquinolin-2(1H)-one5-((1R)-2-((6-(2,2-difluoro-2-phenylethoxy)hexyl)amino)-1-hydroxyethyl)-8-hydroxy-1,2-dihydroquinolin-2-one5-((1R)-2-(6-(2,2-difluoro-2-phenylethoxy)hexylamino)-1-hydroxyethyl)-8-hydroxy-1H-quinolin-2-one
Data from PubChem (NCBI)
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