General Information of the Compound
Compound ID
CP0453389
Compound Name
N-[5-[2-(1,3-diphenylpropan-2-ylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
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Structure
Formula
C24H28N2O4S
Molecular Weight
440.565
Canonical SMILES
CS(=O)(=O)Nc1cc(ccc1O)C(O)CNC(Cc1ccccc1)Cc1ccccc1
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InChI
InChI=1S/C24H28N2O4S/c1-31(29,30)26-22-16-20(12-13-23(22)27)24(28)17-25-21(14-18-8-4-2-5-9-18)15-19-10-6-3-7-11-19/h2-13,16,21,24-28H,14-15,17H2,1H3
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InChIKey
SAOLMWVZETVVJP-UHFFFAOYSA-N
Physicochemical Property
logP
3.2407
Rotatable Bonds
10
Heavy Atom Count
31
Polar Areas
98.66
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
31

"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: 44333818
ChEMBL ID
CHEMBL103743
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: 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
Ki = 1500 nM
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