General Information of the Compound
Compound ID
CP0140964
Compound Name
2-[4-(4-Bromo-2-cyano-phenyl)-piperazin-1-yl]-N-(4-bromo-3-methyl-phenyl)-acetamide
    Show/Hide
Structure
Formula
C20H20Br2N4O
Molecular Weight
492.215
Canonical SMILES
Cc1cc(NC(=O)CN2CCN(CC2)c2ccc(Br)cc2C#N)ccc1Br
    Show/Hide
InChI
InChI=1S/C20H20Br2N4O/c1-14-10-17(3-4-18(14)22)24-20(27)13-25-6-8-26(9-7-25)19-5-2-16(21)11-15(19)12-23/h2-5,10-11H,6-9,13H2,1H3,(H,24,27)
    Show/Hide
InChIKey
XODCREZKVJXLKW-UHFFFAOYSA-N
Physicochemical Property
logP
4.1524
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
59.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 44393775
ChEMBL ID
CHEMBL184853
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: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 14 nM
2 Ki = 54.2 nM