General Information of the Compound
Compound ID
CP0396973
Compound Name
3-[(3-chlorophenoxy)-piperidin-4-ylmethyl]pyridine
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Structure
Formula
C17H19ClN2O
Molecular Weight
302.805
Canonical SMILES
Clc1cccc(OC(C2CCNCC2)c2cccnc2)c1
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InChI
InChI=1S/C17H19ClN2O/c18-15-4-1-5-16(11-15)21-17(13-6-9-19-10-7-13)14-3-2-8-20-12-14/h1-5,8,11-13,17,19H,6-7,9-10H2
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InChIKey
RYZMJJMMTKGIGG-UHFFFAOYSA-N
Physicochemical Property
logP
3.8547
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
34.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 45271390
ChEMBL ID
CHEMBL550696
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 = 1600 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 = 23 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