General Information of the Compound
Compound ID
CP0372831
Compound Name
N-[3-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methanesulfonamide
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Structure
Formula
C17H19F3N2O2S2
Molecular Weight
404.479
Canonical SMILES
CN(C)Cc1cc(NS(C)(=O)=O)ccc1Sc1ccc(cc1)C(F)(F)F
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InChI
InChI=1S/C17H19F3N2O2S2/c1-22(2)11-12-10-14(21-26(3,23)24)6-9-16(12)25-15-7-4-13(5-8-15)17(18,19)20/h4-10,21H,11H2,1-3H3
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InChIKey
DKXQXLBXXKLLSH-UHFFFAOYSA-N
Physicochemical Property
logP
4.2897
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
49.41
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 44568325
ChEMBL ID
CHEMBL482295
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 = 6900 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 = 6400 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 = 3 nM
   TI
   LI
   LO
   TS