General Information of the Compound
Compound ID
CP0384767
Compound Name
4-(naphthalen-2-ylmethoxy)piperidine
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Synonyms
4-(2-Naphthylmethoxy)piperidine
4-(naphthalen-2-ylmethoxy)piperidine
86811-09-8
9980ST005G
AC1L23OW
BDBM50278564
CHEMBL471036
CTK3E8854
DTXSID30235828
LITOXETINE
Litoxetina
Litoxetina [INN-Spanish]
Litoxetine
Litoxetine [INN]
Litoxetinum
Litoxetinum [INN-Latin]
SCHEMBL119884
UNII-9980ST005G
ZINC3647
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Structure
Formula
C16H19NO
Molecular Weight
241.334
Canonical SMILES
C(OC1CCNCC1)c1ccc2ccccc2c1
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InChI
InChI=1S/C16H19NO/c1-2-4-15-11-13(5-6-14(15)3-1)12-18-16-7-9-17-10-8-16/h1-6,11,16-17H,7-10,12H2
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InChIKey
MJJDYOLPMGIWND-UHFFFAOYSA-N
CAS
86811-09-8
Physicochemical Property
logP
3.1084
Rotatable Bonds
3
Heavy Atom Count
18
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
18

"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: 65650
SID: 15196453
ChEMBL ID
CHEMBL471036
DrugBank ID
DB15038
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 1300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 6700 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 1400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 6500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 5.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( LITOXETINE )
Drug Name LITOXETINE
Indication
Mood disorder
Phase 3
Target(s)
Serotonin transporter (SERT)
 Target Info 
Modulator