General Information of the Compound
Compound ID
CP0386329
Compound Name
3-[2-(3,4-dichlorophenyl)-2-(4-fluorophenoxy)ethyl]azetidine
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Structure
Formula
C17H16Cl2FNO
Molecular Weight
340.225
Canonical SMILES
Fc1ccc(OC(CC2CNC2)c2ccc(Cl)c(Cl)c2)cc1
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InChI
InChI=1S/C17H16Cl2FNO/c18-15-6-1-12(8-16(15)19)17(7-11-9-21-10-11)22-14-4-2-13(20)3-5-14/h1-6,8,11,17,21H,7,9-10H2
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InChIKey
LTRGRJOIAIYRCQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.8621
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
21.26
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 118706532
ChEMBL ID
CHEMBL3310478
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 = 129 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 = 33.7 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 = 71.9 nM
   TI
   LI
   LO
   TS