General Information of the Compound
Compound ID
CP0377702
Compound Name
(S)-4'-(2-{[2-Hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)-2-hydroxy-2-phenylacetanilide
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Structure
Formula
C25H28N2O5
Molecular Weight
436.508
Canonical SMILES
O[C@@H](CNCCc1ccc(NC(=O)C(O)c2ccccc2)cc1)COc1ccc(O)cc1
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InChI
InChI=1S/C25H28N2O5/c28-21-10-12-23(13-11-21)32-17-22(29)16-26-15-14-18-6-8-20(9-7-18)27-25(31)24(30)19-4-2-1-3-5-19/h1-13,22,24,26,28-30H,14-17H2,(H,27,31)/t22-,24?/m0/s1
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InChIKey
JRGYLOCJPAITNI-OWJIYDKWSA-N
Physicochemical Property
logP
2.6363
Rotatable Bonds
11
Heavy Atom Count
32
Polar Areas
111.05
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 44127048
SID: 84979468
ChEMBL ID
CHEMBL551832
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 = 590 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 > 100000 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 = 960 nM
   TI
   LI
   LO
   TS