General Information of the Compound
Compound ID
CP0511094
Compound Name
N-[5-[2-[[1-(3,4-dichlorophenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
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Structure
Formula
C23H24Cl2N2O4S
Molecular Weight
495.428
Canonical SMILES
CS(=O)(=O)Nc1cc(ccc1O)C(O)CNC(Cc1ccccc1)c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C23H24Cl2N2O4S/c1-32(30,31)27-21-13-17(8-10-22(21)28)23(29)14-26-20(11-15-5-3-2-4-6-15)16-7-9-18(24)19(25)12-16/h2-10,12-13,20,23,26-29H,11,14H2,1H3
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InChIKey
GQJAVNFENAKQBP-UHFFFAOYSA-N
Physicochemical Property
logP
4.6775
Rotatable Bonds
9
Heavy Atom Count
32
Polar Areas
98.66
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
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: 19073116
ChEMBL ID
CHEMBL321987
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 = 414 nM
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