General Information of the Compound
Compound ID
CP0044765
Compound Name
Benzofuran-2-carboxylic acid {4-[4-(2,3-dichloro-phenyl)-piperazin-1-yl]-but-2-enyl}-amide
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Structure
Formula
C23H23Cl2N3O2
Molecular Weight
444.362
Canonical SMILES
Clc1cccc(N2CCN(C\C=C\CNC(=O)c3cc4ccccc4o3)CC2)c1Cl
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InChI
InChI=1S/C23H23Cl2N3O2/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21/h1-9,16H,10-15H2,(H,26,29)/b4-3+
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InChIKey
MPYBYEHRQXVCIP-ONEGZZNKSA-N
Physicochemical Property
logP
4.8478
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
48.72
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 11408148
SID: 16503811
ChEMBL ID
CHEMBL366904
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: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 18.7 nM
   TI
   LI
   LO
   TS
2
Ki = 2.11 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 2.1 nM
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
Ki = 1070 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1070 nM