General Information of the Compound
Compound ID
CP0459057
Compound Name
2-(benzenesulfonyl)-4-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
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Structure
Formula
C22H28N2O2S
Molecular Weight
384.545
Canonical SMILES
CCCN1CCC(CC1)c1cccc2CN(Cc12)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C22H28N2O2S/c1-2-13-23-14-11-18(12-15-23)21-10-6-7-19-16-24(17-22(19)21)27(25,26)20-8-4-3-5-9-20/h3-10,18H,2,11-17H2,1H3
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InChIKey
RAHMRVGFEYIRFT-UHFFFAOYSA-N
Physicochemical Property
logP
3.9805
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
40.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 155551102
ChEMBL ID
CHEMBL4541473
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 = 21 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 212 nM
   TI
   LI
   LO
   TS