General Information of the Compound
Compound ID
CP0456846
Compound Name
(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
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Structure
Formula
C18H18Cl2N2O
Molecular Weight
349.261
Canonical SMILES
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(cc12)C(N)=O
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InChI
InChI=1S/C18H18Cl2N2O/c1-22-17-7-5-12(10-3-6-15(19)16(20)9-10)13-4-2-11(18(21)23)8-14(13)17/h2-4,6,8-9,12,17,22H,5,7H2,1H3,(H2,21,23)/t12-,17-/m0/s1
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InChIKey
GIENPXSUZALJHK-SJCJKPOMSA-N
Physicochemical Property
logP
4.2785
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
55.12
Hydrogen Bond Donor Count
2
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: 9798438
SID: 14925295
ChEMBL ID
CHEMBL438257
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 = 170 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 = 410 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