General Information of the Compound
Compound ID
CP0427824
Compound Name
N-methyl-1-[6-methyl-4-(2-propan-2-ylphenoxy)pyridin-3-yl]methanamine
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Structure
Formula
C17H22N2O
Molecular Weight
270.376
Canonical SMILES
CNCc1cnc(C)cc1Oc1ccccc1C(C)C
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InChI
InChI=1S/C17H22N2O/c1-12(2)15-7-5-6-8-16(15)20-17-9-13(3)19-11-14(17)10-18-4/h5-9,11-12,18H,10H2,1-4H3
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InChIKey
VOSGCNSEIZQWJC-UHFFFAOYSA-N
Physicochemical Property
logP
4.02512
Rotatable Bonds
5
Heavy Atom Count
20
Polar Areas
34.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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).

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PubChem ID
CID: 44453017
ChEMBL ID
CHEMBL401651
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
Ki = 2130 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
Ki = 82 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
Ki = 1980 nM
   TI
   LI
   LO
   TS