General Information of the Compound
Compound ID
CP0485791
Compound Name
1-[4-(4-chloro-2-methylphenoxy)pyridin-3-yl]-N-methylmethanamine
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Structure
Formula
C14H15ClN2O
Molecular Weight
262.74
Canonical SMILES
CNCc1cnccc1Oc1ccc(Cl)cc1C
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InChI
InChI=1S/C14H15ClN2O/c1-10-7-12(15)3-4-13(10)18-14-5-6-17-9-11(14)8-16-2/h3-7,9,16H,8H2,1-2H3
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InChIKey
IGNDYXSKELQDJB-UHFFFAOYSA-N
Physicochemical Property
logP
3.55512
Rotatable Bonds
4
Heavy Atom Count
18
Polar Areas
34.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 44449269
ChEMBL ID
CHEMBL256511
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 = 246 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 = 14 nM
   TI
   LI
   LO
   TS