General Information of the Compound
Compound ID
CP0385668
Compound Name
bis[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanedioate
    Show/Hide
Structure
Formula
C52H60Cl2F2N2O6
Molecular Weight
917.962
Canonical SMILES
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(OC(=O)CCCCCCCCC(=O)OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
    Show/Hide
InChI
InChI=1S/C52H60Cl2F2N2O6/c53-43-21-17-41(18-22-43)51(29-35-57(36-30-51)33-7-9-47(59)39-13-25-45(55)26-14-39)63-49(61)11-5-3-1-2-4-6-12-50(62)64-52(42-19-23-44(54)24-20-42)31-37-58(38-32-52)34-8-10-48(60)40-15-27-46(56)28-16-40/h13-28H,1-12,29-38H2
    Show/Hide
InChIKey
ZYNARRKYWSBPBI-UHFFFAOYSA-N
Physicochemical Property
logP
12.0874
Rotatable Bonds
23
Heavy Atom Count
64
Polar Areas
93.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
64

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 118709165
ChEMBL ID
CHEMBL3318837
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 15 nM
   TI
   LI
   LO
   TS
2
Ki = 31 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 39 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 490 nM
   TI
   LI
   LO
   TS