General Information of the Compound
Compound ID
CP0401239
Compound Name
1-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]-3-methyl-5,5-diphenylimidazolidine-2,4-dione
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Structure
Formula
C31H36N4O3
Molecular Weight
512.654
Canonical SMILES
CCOc1ccccc1N1CCN(CCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
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InChI
InChI=1S/C31H36N4O3/c1-3-38-28-18-11-10-17-27(28)34-23-21-33(22-24-34)19-12-20-35-30(37)32(2)29(36)31(35,25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-11,13-18H,3,12,19-24H2,1-2H3
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InChIKey
UDSGXHVBGNZXRF-UHFFFAOYSA-N
Physicochemical Property
logP
4.4352
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
56.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 90654831
ChEMBL ID
CHEMBL3233401
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 = 5.5 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 = 4139 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 = 95 nM
   TI
   LI
   LO
   TS