General Information of the Compound
Compound ID
CP0456845
Compound Name
(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-7-(methylsulfinyl)-1,2,3,4-tetrahydronaphthalen-1-amine
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Structure
Formula
C18H19Cl2NOS
Molecular Weight
368.329
Canonical SMILES
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(cc12)S(C)=O
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InChI
InChI=1S/C18H19Cl2NOS/c1-21-18-8-6-13(11-3-7-16(19)17(20)9-11)14-5-4-12(23(2)22)10-15(14)18/h3-5,7,9-10,13,18,21H,6,8H2,1-2H3/t13-,18-,23?/m0/s1
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InChIKey
KUDFJDYXEMEWNB-OAUVRVJYSA-N
Physicochemical Property
logP
4.917
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
29.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
23

"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: 44408875
ChEMBL ID
CHEMBL382810
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
IC50 = 90 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
IC50 = 2000 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
IC50 = 2 nM
   TI
   LI
   LO
   TS