General Information of the Compound
Compound ID
CP0154534
Compound Name
2-[8-(4-Methyl-piperazin-1-yl)-naphthalen-2-yloxy]-1-(4-o-tolyl-piperazin-1-yl)-ethanone
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Structure
Formula
C28H34N4O2
Molecular Weight
458.606
Canonical SMILES
CN1CCN(CC1)c1cccc2ccc(OCC(=O)N3CCN(CC3)c3ccccc3C)cc12
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InChI
InChI=1S/C28H34N4O2/c1-22-6-3-4-8-26(22)30-16-18-32(19-17-30)28(33)21-34-24-11-10-23-7-5-9-27(25(23)20-24)31-14-12-29(2)13-15-31/h3-11,20H,12-19,21H2,1-2H3
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InChIKey
GUTOLGNDDZQEHF-UHFFFAOYSA-N
Physicochemical Property
logP
3.62762
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
39.26
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 9955819
SID: 14931440
ChEMBL ID
CHEMBL340786
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 49.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
Ki = 0.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  1
1
Ki = 0.69 nM
   TI
   LI
   LO
   TS