General Information of the Compound
Compound ID
CP0847577
Compound Name
4-Isopropyl-N-[3-((S)-1-methyl-pyrrolidin-2-ylmethyl)-1H-indol-5-yl]-benzenesulfonamide
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Structure
Formula
C23H29N3O2S
Molecular Weight
411.571
Canonical SMILES
CC(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2)cc1
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InChI
InChI=1S/C23H29N3O2S/c1-16(2)17-6-9-21(10-7-17)29(27,28)25-19-8-11-23-22(14-19)18(15-24-23)13-20-5-4-12-26(20)3/h6-11,14-16,20,24-25H,4-5,12-13H2,1-3H3/t20-/m0/s1
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InChIKey
DFFMMBXYEZXXOU-FQEVSTJZSA-N
Physicochemical Property
logP
4.7288
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
65.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 11177383
SID: 16257656
ChEMBL ID
CHEMBL606549
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)  2
1
IC50 = 21.1 nM
   TI
   LI
   LO
   TS
2
Ki = 3 nM
   TI
   LI
   LO
   TS