General Information of the Compound
Compound ID
CP0490365
Compound Name
(R)-N-(3-(2-(bis(4-methoxyphenyl)methylamino)-1-hydroxyethyl)-2-fluoro-6-hydroxyphenyl)methanesulfonamide
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Structure
Formula
C24H27FN2O6S
Molecular Weight
490.553
Canonical SMILES
COc1ccc(cc1)C(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1F)c1ccc(OC)cc1
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InChI
InChI=1S/C24H27FN2O6S/c1-32-17-8-4-15(5-9-17)23(16-6-10-18(33-2)11-7-16)26-14-21(29)19-12-13-20(28)24(22(19)25)27-34(3,30)31/h4-13,21,23,26-29H,14H2,1-3H3/t21-/m0/s1
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InChIKey
CZGNSAWPJUPNMN-NRFANRHFSA-N
Physicochemical Property
logP
3.3326
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
117.12
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 44444158
ChEMBL ID
CHEMBL251362
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 = 1700 nM
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