General Information of the Compound
Compound ID
CP0442586
Compound Name
N-[[(5S,8S)-5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]methanesulfonamide
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Structure
Formula
C19H22Cl2N2O2S
Molecular Weight
413.37
Canonical SMILES
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CNS(C)(=O)=O)cc12
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InChI
InChI=1S/C19H22Cl2N2O2S/c1-22-19-8-6-14(13-4-7-17(20)18(21)10-13)15-5-3-12(9-16(15)19)11-23-26(2,24)25/h3-5,7,9-10,14,19,22-23H,6,8,11H2,1-2H3/t14-,19-/m0/s1
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InChIKey
CTGMREDPJFWWBJ-LIRRHRJNSA-N
Physicochemical Property
logP
4.2288
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
58.2
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 44408757
SID: 96035902
ChEMBL ID
CHEMBL206598
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 = 960 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 = 10 nM
   TI
   LI
   LO
   TS