General Information of the Compound
Compound ID
CP0471844
Compound Name
N-[[3-[(2S)-2-hydroxy-3-[2-[4-(phenylcarbamoylamino)phenyl]ethylamino]propoxy]phenyl]methyl]acetamide
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Structure
Formula
C27H32N4O4
Molecular Weight
476.577
Canonical SMILES
CC(=O)NCc1cccc(OC[C@@H](O)CNCCc2ccc(NC(=O)Nc3ccccc3)cc2)c1
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InChI
InChI=1S/C27H32N4O4/c1-20(32)29-17-22-6-5-9-26(16-22)35-19-25(33)18-28-15-14-21-10-12-24(13-11-21)31-27(34)30-23-7-3-2-4-8-23/h2-13,16,25,28,33H,14-15,17-19H2,1H3,(H,29,32)(H2,30,31,34)/t25-/m0/s1
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InChIKey
ADKLHRQMUXRWQQ-VWLOTQADSA-N
Physicochemical Property
logP
3.5387
Rotatable Bonds
12
Heavy Atom Count
35
Polar Areas
111.72
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
35

"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: 145983711
ChEMBL ID
CHEMBL4237802
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 = 12700 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 = 9842 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 = 4.699 nM
   TI
   LI
   LO
   TS