General Information of the Compound
Compound ID
CP0857795
Compound Name
N-((E)-2-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethylamino}-vinyl)-2-(4-bromo-phenyl)-acetamide
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Structure
Formula
C26H25BrF2N2O2
Molecular Weight
515.398
Canonical SMILES
O=C(CCc1ccc(Br)cc1)N/C=C/NCCOC(c1ccc(F)cc1)c1ccc(F)cc1
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InChI
InChI=1S/C26H25BrF2N2O2/c27-22-8-1-19(2-9-22)3-14-25(32)31-16-15-30-17-18-33-26(20-4-10-23(28)11-5-20)21-6-12-24(29)13-7-21/h1-2,4-13,15-16,26,30H,3,14,17-18H2,(H,31,32)/b16-15+
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InChIKey
CEQQBJFDYJRGJS-FOCLMDBBSA-N
Physicochemical Property
logP
5.6431
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
50.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
33

"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: 71458022
ChEMBL ID
CHEMBL2112595
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)  2
1
IC50 = 1380 nM
   TI
   LI
   LO
   TS
2
Ki = 510 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)  2
1
IC50 > 10 nM
   TI
   LI
   LO
   TS
2
Ki = 1760 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)  2
1
IC50 = 4500 nM
   TI
   LI
   LO
   TS
2
Ki = 590 nM
   TI
   LI
   LO
   TS