General Information of the Compound
Compound ID
CP0307652
Compound Name
(R)-2-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol
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Synonyms
(R)-2-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol
CHEMBL1084971
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Structure
Formula
C18H22N2O
Molecular Weight
282.387
Canonical SMILES
Oc1ccccc1C[C@@H](N1CCNCC1)c1ccccc1
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InChI
InChI=1S/C18H22N2O/c21-18-9-5-4-8-16(18)14-17(15-6-2-1-3-7-15)20-12-10-19-11-13-20/h1-9,17,19,21H,10-14H2/t17-/m1/s1
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InChIKey
SBKGLFTUHHUCII-QGZVFWFLSA-N
Physicochemical Property
logP
2.5812
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
35.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 46890321
ChEMBL ID
CHEMBL1084971
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 = 2070 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 = 58 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 = 8 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (R)-2-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol )
Drug Name (R)-2-(2-phenyl-2-(piperazin-1-yl)ethyl)phenol
Target(s)
Serotonin transporter (SERT)
Inhibitor
Dopamine transporter (DAT)
Inhibitor
Norepinephrine transporter (NET)
Inhibitor