General Information of the Compound
Compound ID
CP0490790
Compound Name
N-[3-[(1R)-1-hydroxy-2-[2-(1H-indol-3-yl)ethylamino]ethyl]phenyl]thiophene-2-sulfonamide
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Structure
Formula
C22H23N3O3S2
Molecular Weight
441.578
Canonical SMILES
O[C@@H](CNCCc1c[nH]c2ccccc12)c1cccc(NS(=O)(=O)c2cccs2)c1
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InChI
InChI=1S/C22H23N3O3S2/c26-21(15-23-11-10-17-14-24-20-8-2-1-7-19(17)20)16-5-3-6-18(13-16)25-30(27,28)22-9-4-12-29-22/h1-9,12-14,21,23-26H,10-11,15H2/t21-/m0/s1
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InChIKey
PAWRUZKOVGUVPG-NRFANRHFSA-N
Physicochemical Property
logP
3.8959
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
94.22
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 44396678
ChEMBL ID
CHEMBL365215
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
EC50 = 21 nM
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