General Information of the Compound
Compound ID
CP0393803
Compound Name
1-(2-(2-ethoxyphenyl)-1-(pyridin-3-yl)ethyl)piperazine
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Structure
Formula
C19H25N3O
Molecular Weight
311.429
Canonical SMILES
CCOc1ccccc1CC(N1CCNCC1)c1cccnc1
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InChI
InChI=1S/C19H25N3O/c1-2-23-19-8-4-3-6-16(19)14-18(17-7-5-9-21-15-17)22-12-10-20-11-13-22/h3-9,15,18,20H,2,10-14H2,1H3
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InChIKey
FVLUAITUNFZGCJ-UHFFFAOYSA-N
Physicochemical Property
logP
2.6693
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
37.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 44414809
ChEMBL ID
CHEMBL213229
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
IC50 > 4000 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
IC50 = 15 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
IC50 = 46 nM
   TI
   LI
   LO
   TS