General Information of the Compound
Compound ID
CP0395152
Compound Name
N-[3-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]naphthalene-1-sulfonamide
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Structure
Formula
C23H26N2O3S
Molecular Weight
410.539
Canonical SMILES
COc1cccc2CN(CCCNS(=O)(=O)c3cccc4ccccc34)CCc12
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InChI
InChI=1S/C23H26N2O3S/c1-28-22-11-4-9-19-17-25(16-13-20(19)22)15-6-14-24-29(26,27)23-12-5-8-18-7-2-3-10-21(18)23/h2-5,7-12,24H,6,13-17H2,1H3
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InChIKey
XDCPKBSJGQDCSS-UHFFFAOYSA-N
Physicochemical Property
logP
3.5751
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
58.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 57395597
ChEMBL ID
CHEMBL1917330
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: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 360 nM
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