General Information of the Compound
Compound ID
CP0392641
Compound Name
3-[3-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
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Structure
Formula
C23H25F3N4O3
Molecular Weight
462.472
Canonical SMILES
CC1(NC(=O)N(CC(O)CN2CCN(CC2)c2ccc(F)cc2F)C1=O)c1ccc(F)cc1
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InChI
InChI=1S/C23H25F3N4O3/c1-23(15-2-4-16(24)5-3-15)21(32)30(22(33)27-23)14-18(31)13-28-8-10-29(11-9-28)20-7-6-17(25)12-19(20)26/h2-7,12,18,31H,8-11,13-14H2,1H3,(H,27,33)
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InChIKey
MNHDFUXFTNHWBU-UHFFFAOYSA-N
Physicochemical Property
logP
2.054
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
76.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 127029649
ChEMBL ID
CHEMBL3769536
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 = 9167 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 = 1190 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 = 6790 nM
   TI
   LI
   LO
   TS