General Information of the Compound
Compound ID
CP0417789
Compound Name
3-(phenylsulfonyl)-1H-indole, 18i
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Structure
Formula
C21H24N2O2S
Molecular Weight
368.502
Canonical SMILES
O=S(=O)(c1c[nH]c2cccc(CCN3CCCCC3)c12)c1ccccc1
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InChI
InChI=1S/C21H24N2O2S/c24-26(25,18-9-3-1-4-10-18)20-16-22-19-11-7-8-17(21(19)20)12-15-23-13-5-2-6-14-23/h1,3-4,7-11,16,22H,2,5-6,12-15H2
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InChIKey
WLLDZAMGIXUOIX-UHFFFAOYSA-N
Physicochemical Property
logP
4.0291
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
53.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 24861250
SID: 50093041
ChEMBL ID
CHEMBL595252
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: PT00825, 5-hydroxytryptamine receptor 2A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 180 nM
   TI
   LI
   LO
   TS
2
Ki = 59 nM
   TI
   LI
   LO
   TS
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2400 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 434 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000882 MDCK-Net6 Canis lupus familiaris (Dog)  2
1
IC50 = 47 nM
   TI
   LI
   LO
   TS
2
Ki = 27 nM
   TI
   LI
   LO
   TS