General Information of the Compound
Compound ID
CP0449786
Compound Name
2-[1-(benzenesulfonyl)-1H-indol-3-yl]ethan-1-amine
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Synonyms
2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
BDBM21341
CHEMBL363275
N1-Phenylsulfonyltryptamine, 11a
SCHEMBL1357126
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Structure
Formula
C16H16N2O2S
Molecular Weight
300.383
Canonical SMILES
NCCc1cn(c2ccccc12)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C16H16N2O2S/c17-11-10-13-12-18(16-9-5-4-8-15(13)16)21(19,20)14-6-2-1-3-7-14/h1-9,12H,10-11,17H2
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InChIKey
GSOZASAZEKGFMK-UHFFFAOYSA-N
Physicochemical Property
logP
2.3795
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
65.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 21071574
SID: 46527596
ChEMBL ID
CHEMBL363275
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: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  3
1
EC50 = 73 nM
   TI
   LI
   LO
   TS
2
Ki = 10 nM
   TI
   LI
   LO
   TS
3
Ki = 10.3 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine )
Drug Name 2-(1-(phenylsulfonyl)-1H-indol-3-yl)ethanamine
Target(s)
5-HT 6 receptor (HTR6)
Inhibitor