General Information of the Compound
Compound ID
CP0457466
Compound Name
2-[(2,3-dichlorophenoxy)-piperidin-4-ylmethyl]-3-methylpyridine
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Structure
Formula
C18H20Cl2N2O
Molecular Weight
351.277
Canonical SMILES
Cc1cccnc1C(Oc1cccc(Cl)c1Cl)C1CCNCC1
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InChI
InChI=1S/C18H20Cl2N2O/c1-12-4-3-9-22-17(12)18(13-7-10-21-11-8-13)23-15-6-2-5-14(19)16(15)20/h2-6,9,13,18,21H,7-8,10-11H2,1H3
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InChIKey
ICZPNJDXXLLJEO-UHFFFAOYSA-N
Physicochemical Property
logP
4.81652
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
34.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 45267166
ChEMBL ID
CHEMBL560050
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: 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 > 400 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 = 11 nM
   TI
   LI
   LO
   TS