General Information of the Compound
Compound ID
CP0449710
Compound Name
((5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)methanol
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Structure
Formula
C18H19Cl2NO
Molecular Weight
336.262
Canonical SMILES
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CO)cc12
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InChI
InChI=1S/C18H19Cl2NO/c1-21-18-7-5-13(12-3-6-16(19)17(20)9-12)14-4-2-11(10-22)8-15(14)18/h2-4,6,8-9,13,18,21-22H,5,7,10H2,1H3/t13-,18-/m0/s1
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InChIKey
WPEZYNICVOURFR-UGSOOPFHSA-N
Physicochemical Property
logP
4.6719
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
32.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 44408762
SID: 96035905
ChEMBL ID
CHEMBL206697
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 = 20 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 = 980 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 = 1 nM
   TI
   LI
   LO
   TS