General Information of the Compound
Compound ID
CP0899718
Compound Name
2-benzyl-1-(3,4-dichlorophenyl)piperazine
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Structure
Formula
C17H18Cl2N2
Molecular Weight
321.251
Canonical SMILES
Clc1ccc(N2CCNCC2Cc2ccccc2)cc1Cl
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InChI
InChI=1S/C17H18Cl2N2/c18-16-7-6-14(11-17(16)19)21-9-8-20-12-15(21)10-13-4-2-1-3-5-13/h1-7,11,15,20H,8-10,12H2
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InChIKey
RVOPEWUULYWWBF-UHFFFAOYSA-N
Physicochemical Property
logP
4.0143
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
15.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
21

"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: 24782489
SID: 49706831
ChEMBL ID
CHEMBL1170793
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 79.43 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 15.85 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 15.85 nM
   TI
   LI
   LO
   TS