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abediterol , Beta-2 adrenergic receptor agonist, CAS No.915133-65-2, Beta-2 adrenergic receptor agonist
Basic Description
Synonyms
2(1H)-Quinolinone, 5-((1R)-2-((6-(2,2-difluoro-2-phenylethoxy)hexyl)amino)-1- hydroxyethyl)-8-hydroxy- | Abediterol [INN] | abediterolum | DB12100 | LAS 100977 | SCHEMBL1170686 | 5-[(1R)-2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl]-8-hy
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
AGONIST
Mechanism of action
Beta-2 adrenergic receptor agonist
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Quinolines and derivatives
Subclass
Quinolones and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Hydroxyquinolones
Alternative Parents
8-hydroxyquinolines Hydroxyquinolines Hydroquinolones Hydroquinolines 1-hydroxy-2-unsubstituted benzenoids Pyridinones Aralkylamines Benzene and substituted derivatives Heteroaromatic compounds 1,2-aminoalcohols Secondary alcohols Lactams Azacyclic compounds Dialkyl ethers Dialkylamines Organofluorides Aromatic alcohols Organic oxides Alkyl fluorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Hydroxyquinolone - Dihydroquinolone - Hydroxyquinoline - 8-hydroxyquinoline - Dihydroquinoline - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Pyridinone - Phenol - Monocyclic benzene moiety - Benzenoid - Pyridine - Heteroaromatic compound - 1,2-aminoalcohol - Lactam - Secondary alcohol - Dialkyl ether - Secondary aliphatic amine - Ether - Azacycle - Secondary amine - Aromatic alcohol - Alkyl halide - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Alcohol - Organic nitrogen compound - Organic oxygen compound - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-[(1R)-2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one
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
InChIKey
SFYAXIFVXBKRPK-QFIPXVFZSA-N
Smiles
O=c1ccc2c([nH]1)c(O)ccc2[C@H](CNCCCCCCOCC(c1ccccc1)(F)F)O
Isomeric SMILES
C1=CC=C(C=C1)C(COCCCCCCNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)(F)F
PubChem CID
11962616
Molecular Weight
460.5
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
460.500 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
13
Exact Mass
460.217 Da
Monoisotopic Mass
460.217 Da
Topological Polar Surface Area
90.800 Ų
Heavy Atom Count
33
Formal Charge
0
Complexity
628.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
1
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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