General Information of the Compound
Compound ID
CP0486070
Compound Name
(3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide
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Synonyms
(3R)-3-[2-hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane
(3R)-3-{[Hydroxy(di-2-thienyl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane bromide
1-(3-Phenoxypropyl)-3alpha-[hydroxybis(2-thienyl)acetyloxy]-1-azoniabicyclo[2.2.2]octane
727649-81-2
AB01565828_02
AJ-84146
Aclidinium
BDBM50296331
CHEBI:65346
CHEMBL1194325
CHEMBL551466
DB08897
DTXSID00223070
GTPL7449
K17VY42F6C
SCHEMBL15096073
SCHEMBL72141
UNII-K17VY42F6C
ZINC30691727
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Structure
Formula
C26H30NO4S2+
Molecular Weight
484.663
Canonical SMILES
OC(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1cccs1)c1cccs1
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InChI
InChI=1S/C26H30NO4S2/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2/q+1/t20?,22-,27?/m0/s1
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InChIKey
ASMXXROZKSBQIH-VITNCHFBSA-N
CAS
727649-81-2
Physicochemical Property
logP
4.6668
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 11434515
ChEMBL ID
CHEMBL1194325
DrugBank ID
DB08897
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01266, Muscarinic acetylcholine receptor M3
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 4.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Aclidinium )
Drug Name Aclidinium
Company Almirall
Indication
Chronic obstructive pulmonary disease
Approved