General Information of the Compound
Compound ID
CP0394360
Compound Name
1-(2-(2,4-dimethylphenylsulfanyl)phenyl)piperazine
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Synonyms
1-(2-((2,4-Dimethylphenyl)thio)phenyl)piperazine
1-[2-(2,4-dimethyl-phenylsulfanyl)-phenyl]-piperazine
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazine
1-[2-(2,4-dimethylphenylsulfanyl)phenyl]piperazine
1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine
1-{2-[(2,4-dimethylphenyl)sulfanyl]phenyl}piperazine
3O2K1S3WQV
508233-74-7
Brintellix (TN)
CHEBI:76016
CHEMBL2204360
Lu AA21004
Lu-AA21004
Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-
Trintellix
UNII-3O2K1S3WQV
VORTIOXETINE
Vortioxetine
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Structure
Formula
C18H22N2S
Molecular Weight
298.455
Canonical SMILES
Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
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InChI
InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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InChIKey
YQNWZWMKLDQSAC-UHFFFAOYSA-N
CAS
508233-74-7
Physicochemical Property
logP
3.86424
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
15.27
Hydrogen Bond Donor Count
1
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: 9966051
SID: 14942974
ChEMBL ID
CHEMBL2104993
DrugBank ID
DB09068
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: PT00819, 5-hydroxytryptamine receptor 1A
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 9.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 15 nM
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki = 26 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 19 nM
Clinical Information about the Compound
Drug 1 ( Vortioxetine )
Drug Name Vortioxetine
Company Lundbeck; Takeda Pharmaceuticals
Indication
Major depressive disorder
Approved
Mood disorder
Phase 3
Target(s)
Serotonin transporter (SERT)
 Target Info 
Inhibitor