General Information of the Compound
Compound ID
CP0853986
Compound Name
3-{2-Hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}-5-methyl-5-(naphthalen-2-yl)imidazolidine-2,4-dione
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Structure
Formula
C28H32N4O4
Molecular Weight
488.588
Canonical SMILES
COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc4ccccc4c3)C2=O)CC1
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InChI
InChI=1S/C28H32N4O4/c1-28(22-12-11-20-7-3-4-8-21(20)17-22)26(34)32(27(35)29-28)19-23(33)18-30-13-15-31(16-14-30)24-9-5-6-10-25(24)36-2/h3-12,17,23,33H,13-16,18-19H2,1-2H3,(H,29,35)
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InChIKey
XEBUJQRPSLQFLB-UHFFFAOYSA-N
Physicochemical Property
logP
2.7985
Rotatable Bonds
7
Heavy Atom Count
36
Polar Areas
85.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 145990353
ChEMBL ID
CHEMBL4284331
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 = 128 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 = 3 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 153 nM
   TI
   LI
   LO
   TS