General Information of the Compound
Compound ID
CP0480368
Compound Name
(3R)-3-(biphenyl-2-ylcarbamoyloxy)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethylamino)nonyl)-1-azoniabicyclo[2.2.2]octane
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Structure
Formula
C40H51N4O5+
Molecular Weight
667.871
Canonical SMILES
OC(CNCCCCCCCCC[N+]12CCC(CC1)[C@H](C2)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12
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InChI
InChI=1S/C40H50N4O5/c45-35-19-17-32(33-18-20-38(47)43-39(33)35)36(46)27-41-23-11-4-2-1-3-5-12-24-44-25-21-30(22-26-44)37(28-44)49-40(48)42-34-16-10-9-15-31(34)29-13-7-6-8-14-29/h6-10,13-20,30,36-37,41,46H,1-5,11-12,21-28H2,(H2-,42,43,45,47,48)/p+1/t30?,36?,37-,44?/m0/s1
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InChIKey
OEMAFJPJPSVKLB-PIJVGCKKSA-O
Physicochemical Property
logP
7.1121
Rotatable Bonds
16
Heavy Atom Count
49
Polar Areas
123.68
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
49

"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: 53319789
ChEMBL ID
CHEMBL1683941
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: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 8.9 nM
   TI
   LI
   LO
   TS
2
Ki = 123 nM
   TI
   LI
   LO
   TS