General Information of the Compound
Compound ID
CP0432006
Compound Name
1-[4-(4-chloro-2-methoxyphenoxy)-6-methylpyridin-3-yl]-N-methylmethanamine
    Show/Hide
Structure
Formula
C15H17ClN2O2
Molecular Weight
292.766
Canonical SMILES
CNCc1cnc(C)cc1Oc1ccc(Cl)cc1OC
    Show/Hide
InChI
InChI=1S/C15H17ClN2O2/c1-10-6-14(11(8-17-2)9-18-10)20-13-5-4-12(16)7-15(13)19-3/h4-7,9,17H,8H2,1-3H3
    Show/Hide
InChIKey
DLQIUZVQSULILG-UHFFFAOYSA-N
Physicochemical Property
logP
3.56372
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
43.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
20

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44449298
ChEMBL ID
CHEMBL403078
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 = 83 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 = 4 nM
   TI
   LI
   LO
   TS