General Information of the Compound
Compound ID
CP0386598
Compound Name
(5S,8S)-5-(3,4-dichlorophenyl)-N-(2-hydroxyethyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
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Structure
Formula
C19H22Cl2N2O3S
Molecular Weight
429.369
Canonical SMILES
CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(cc12)S(=O)(=O)NCCO
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InChI
InChI=1S/C19H22Cl2N2O3S/c1-22-19-7-5-14(12-2-6-17(20)18(21)10-12)15-4-3-13(11-16(15)19)27(25,26)23-8-9-24/h2-4,6,10-11,14,19,22-24H,5,7-9H2,1H3/t14-,19-/m0/s1
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InChIKey
FHRNDZQBSORXCR-LIRRHRJNSA-N
Physicochemical Property
logP
3.4502
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
78.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 9910492
SID: 14880789
ChEMBL ID
CHEMBL381754
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 = 100 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 = 540 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 = 5 nM
   TI
   LI
   LO
   TS