General Information of the Compound
Compound ID
CP0386315
Compound Name
N-[[1-[[4-(cyclohexylsulfonylamino)phenyl]methyl]piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
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Structure
Formula
C28H37N3O5S
Molecular Weight
527.687
Canonical SMILES
O=C(NCC1CCN(Cc2ccc(NS(=O)(=O)C3CCCCC3)cc2)CC1)c1cccc2OCCOc12
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InChI
InChI=1S/C28H37N3O5S/c32-28(25-7-4-8-26-27(25)36-18-17-35-26)29-19-21-13-15-31(16-14-21)20-22-9-11-23(12-10-22)30-37(33,34)24-5-2-1-3-6-24/h4,7-12,21,24,30H,1-3,5-6,13-20H2,(H,29,32)
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InChIKey
KHEWHPPMWZFSSJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.1742
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
96.97
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 118712576
ChEMBL ID
CHEMBL3329810
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.259 nM
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