General Information of the Compound
Compound ID
CP0689934
Compound Name
1-[2-(2-Chloro-4-methyl-phenylsulfanyl)-phenyl]-piperazine Hydrochloride
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Structure
Formula
C17H20Cl2N2S
Molecular Weight
355.334
Canonical SMILES
Cc1ccc(Sc2ccccc2N2CCNCC2)c(Cl)c1.Cl
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InChI
InChI=1S/C17H19ClN2S.ClH/c1-13-6-7-16(14(18)12-13)21-17-5-3-2-4-15(17)20-10-8-19-9-11-20;/h2-7,12,19H,8-11H2,1H3;1H
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InChIKey
CAVNQHZFZKMWIY-UHFFFAOYSA-N
Physicochemical Property
logP
4.63102
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
15.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 53238124
SID: 124347482
ChEMBL ID
CHEMBL2204363
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 78 nM
   TI
   LI
   LO
   TS
Protein ID: PT02227, 5-hydroxytryptamine receptor 3A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7.3 nM
   TI
   LI
   LO
   TS