General Information of the Compound
Compound ID
CP0382640
Compound Name
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-3,5-dimethyl-5-phenylimidazolidine-2,4-dione;hydrochloride
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Structure
Formula
C27H36N4O3
Molecular Weight
464.61
Canonical SMILES
COc1ccccc1N1CCN(CCCCCN2C(=O)N(C)C(=O)C2(C)c2ccccc2)CC1
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InChI
InChI=1S/C27H36N4O3.ClH/c1-27(22-12-6-4-7-13-22)25(32)28(2)26(33)31(27)17-11-5-10-16-29-18-20-30(21-19-29)23-14-8-9-15-24(23)34-3;/h4,6-9,12-15H,5,10-11,16-21H2,1-3H3;1H
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InChIKey
IVCAEPYRFIZWLG-UHFFFAOYSA-N
Physicochemical Property
logP
3.7969
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
56.33
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: 90654835
ChEMBL ID
CHEMBL3233667
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 23.3 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 14650 nM
   TI
   LI
   LO
   TS
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 = 34 nM
   TI
   LI
   LO
   TS