General Information of the Compound
Compound ID
CP0423699
Compound Name
N-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
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Structure
Formula
C25H27N3O4S
Molecular Weight
465.575
Canonical SMILES
O[C@@H](CNCCc1ccc(NS(=O)(=O)c2ccccc2)cc1)COc1cccc2[nH]ccc12
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InChI
InChI=1S/C25H27N3O4S/c29-21(18-32-25-8-4-7-24-23(25)14-16-27-24)17-26-15-13-19-9-11-20(12-10-19)28-33(30,31)22-5-2-1-3-6-22/h1-12,14,16,21,26-29H,13,15,17-18H2/t21-/m0/s1
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InChIKey
OSUVGJBUNJTORF-NRFANRHFSA-N
Physicochemical Property
logP
3.5407
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
103.45
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
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: 9804536
SID: 14760636
ChEMBL ID
CHEMBL4245391
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 14.79 nM
   TI
   LI
   LO
   TS
Protein ID: PT01494, Beta-2 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 353.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT01493, Beta-3 adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 2.086 nM
   TI
   LI
   LO
   TS