General Information of the Compound
Compound ID
CP0404680
Compound Name
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-ethyl-phenylamine
    Show/Hide
Structure
Formula
C17H22N2S
Molecular Weight
286.444
Canonical SMILES
CCc1ccc(Sc2ccccc2CN(C)C)c(N)c1
    Show/Hide
InChI
InChI=1S/C17H22N2S/c1-4-13-9-10-17(15(18)11-13)20-16-8-6-5-7-14(16)12-19(2)3/h5-11H,4,12,18H2,1-3H3
    Show/Hide
InChIKey
MUWHGPWUJGZMPM-UHFFFAOYSA-N
Physicochemical Property
logP
4.044
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
29.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
20

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10062560
SID: 15047104
ChEMBL ID
CHEMBL189367
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: 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 = 370 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 = 0.49 nM
   TI
   LI
   LO
   TS