General Information of the Compound
Compound ID
CP0235339
Compound Name
N-[3-[2-(dimethylamino)ethyl]-2-methyl-1H-inden-5-yl]-1-benzothiophene-3-sulfonamide
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Structure
Formula
C22H24N2O2S2
Molecular Weight
412.58
Canonical SMILES
CN(C)CCC1=C(C)Cc2ccc(NS(=O)(=O)c3csc4ccccc34)cc12
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InChI
InChI=1S/C22H24N2O2S2/c1-15-12-16-8-9-17(13-20(16)18(15)10-11-24(2)3)23-28(25,26)22-14-27-21-7-5-4-6-19(21)22/h4-9,13-14,23H,10-12H2,1-3H3
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InChIKey
XWXCMQFSARGQNK-UHFFFAOYSA-N
Physicochemical Property
logP
4.9834
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
49.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 16718917
SID: 26672997
ChEMBL ID
CHEMBL477650
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
CL000131 HEK293-F Homo sapiens (Human)  1
1
EC50 = 0.3 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 53 nM
   TI
   LI
   LO
   TS