General Information of the Compound
Compound ID
CP0397985
Compound Name
N'-(2-benzhydryloxyethyl)-N-[2-(4-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine
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Structure
Formula
C27H33FN2O
Molecular Weight
420.572
Canonical SMILES
CN(CCOC(c1ccccc1)c1ccccc1)CCN(C)CCc1ccc(F)cc1
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InChI
InChI=1S/C27H33FN2O/c1-29(18-17-23-13-15-26(28)16-14-23)19-20-30(2)21-22-31-27(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,27H,17-22H2,1-2H3
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InChIKey
NVIYCTHUJATAOR-UHFFFAOYSA-N
Physicochemical Property
logP
5.038
Rotatable Bonds
12
Heavy Atom Count
31
Polar Areas
15.71
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
31

"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: 10740824
SID: 15777156
ChEMBL ID
CHEMBL121027
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 = 119 nM
   TI
   LI
   LO
   TS
2
Ki = 30 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 = 279 nM
   TI
   LI
   LO
   TS
2
Ki = 370 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 = 1050 nM
   TI
   LI
   LO
   TS
2
Ki = 550 nM
   TI
   LI
   LO
   TS