General Information of the Compound
Compound ID
CP0410997
Compound Name
4-bromo-N-[2-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethyl]-N-propylaniline
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Structure
Formula
C25H33BrN4
Molecular Weight
469.471
Canonical SMILES
CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
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InChI
InChI=1S/C25H33BrN4/c1-2-12-30(23-9-7-22(26)8-10-23)19-18-29-16-14-28(15-17-29)13-11-21-20-27-25-6-4-3-5-24(21)25/h3-10,20,27H,2,11-19H2,1H3
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InChIKey
XZUUIMQQOCYISH-UHFFFAOYSA-N
Physicochemical Property
logP
5.0071
Rotatable Bonds
9
Heavy Atom Count
30
Polar Areas
25.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 122191607
ChEMBL ID
CHEMBL3622099
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: PT01195, D(1A) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 250 nM
   TI
   LI
   LO
   TS
Protein ID: PT01169, D(1B) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1300 nM
   TI
   LI
   LO
   TS
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 = 51 nM
   TI
   LI
   LO
   TS
2
Ki = 58 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 = 89 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 = 0.72 nM
   TI
   LI
   LO
   TS