General Information of the Compound
Compound ID
CP0898259
Compound Name
4-((1R)-2-{[6-({4-[3-(Cyclopentylsulfonyl)-5-methylphenyl]butyl}oxy)hexyl]amino}-1-hydroxyethyl)-2-(hydroxymethyl)phenol acetic acid salt
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Structure
Formula
C33H51NO8S
Molecular Weight
621.837
Canonical SMILES
CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(S(=O)(=O)C2CCCC2)c1
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InChI
InChI=1S/C31H47NO6S.C2H4O2/c1-24-18-25(20-29(19-24)39(36,37)28-11-4-5-12-28)10-6-9-17-38-16-8-3-2-7-15-32-22-31(35)26-13-14-30(34)27(21-26)23-33;1-2(3)4/h13-14,18-21,28,31-35H,2-12,15-17,22-23H2,1H3;1H3,(H,3,4)/t31-;/m0./s1
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InChIKey
UKZFUCLKGYORJG-YNMZEGNTSA-N
Physicochemical Property
logP
5.22302
Rotatable Bonds
18
Heavy Atom Count
43
Polar Areas
153.39
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
8
Complexity
43

"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: 69119831
ChEMBL ID
CHEMBL3126383
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: PT01179, Beta-1 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 158.49 nM
   TI
   LI
   LO
   TS
Protein ID: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 0.5012 nM
   TI
   LI
   LO
   TS
Protein ID: PT01493, Beta-3 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 316.23 nM
   TI
   LI
   LO
   TS