General Information of the Compound
Compound ID
CP0405089
Compound Name
N'-(2-benzhydryloxyethyl)-N,N'-dimethyl-N-(2-phenylethyl)propane-1,3-diamine
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Structure
Formula
C28H36N2O
Molecular Weight
416.609
Canonical SMILES
CN(CCCN(C)CCc1ccccc1)CCOC(c1ccccc1)c1ccccc1
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InChI
InChI=1S/C28H36N2O/c1-29(22-19-25-13-6-3-7-14-25)20-12-21-30(2)23-24-31-28(26-15-8-4-9-16-26)27-17-10-5-11-18-27/h3-11,13-18,28H,12,19-24H2,1-2H3
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InChIKey
FFZXXMKWEGRDRF-UHFFFAOYSA-N
Physicochemical Property
logP
5.289
Rotatable Bonds
13
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: 10835740
SID: 15877153
ChEMBL ID
CHEMBL122452
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 = 349 nM
   TI
   LI
   LO
   TS
2
Ki = 322 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 = 210 nM
   TI
   LI
   LO
   TS
2
Ki = 194 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 = 1700 nM
   TI
   LI
   LO
   TS
2
Ki = 1530 nM
   TI
   LI
   LO
   TS