General Information of the Compound
Compound ID
CP0065700
Compound Name
3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]-N-benzyl-N-methylpropan-1-amine
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Structure
Formula
C29H34N4O2S
Molecular Weight
502.684
Canonical SMILES
CN(CCCN1CCN(CC1)c1cccc2n(ccc12)S(=O)(=O)c1ccccc1)Cc1ccccc1
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InChI
InChI=1S/C29H34N4O2S/c1-30(24-25-10-4-2-5-11-25)17-9-18-31-20-22-32(23-21-31)28-14-8-15-29-27(28)16-19-33(29)36(34,35)26-12-6-3-7-13-26/h2-8,10-16,19H,9,17-18,20-24H2,1H3
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InChIKey
JEAKDJTWKSAFQS-UHFFFAOYSA-N
Physicochemical Property
logP
4.5224
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
48.79
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 134130237
ChEMBL ID
CHEMBL3884867
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 10 nM
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