abediterol   Click here for help

GtoPdb Ligand ID: 9326

Synonyms: LAS-100977
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Abediterol (AS100977) is an investigational long-acting beta(β)-agonist (LABA) [1], in development as a once-daily treatment for asthma [2] and potentially COPD. Currently available LABAs approved for use by asthmatic patients include salmeterol, formoterol and olodaterol.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 4
Rotatable bonds 13
Topological polar surface area 94.58
Molecular weight 460.22
XLogP 4.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=c1ccc2c([nH]1)c(O)ccc2C(CNCCCCCCOCC(c1ccccc1)(F)F)O
Isomeric SMILES O=c1ccc2c([nH]1)c(O)ccc2[C@H](CNCCCCCCOCC(c1ccccc1)(F)F)O
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
InChI Key SFYAXIFVXBKRPK-QFIPXVFZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
International Nonproprietary Names Click here for help
INN number INN
9406 abediterol
Synonyms Click here for help
LAS-100977
Database Links Click here for help
CAS Registry No. 915133-65-2 (source: PubChem)
ChEMBL Ligand CHEMBL3039530
GtoPdb PubChem SID 318164845
PubChem CID 11962616
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