General Information of the Compound
Compound ID
CP0389957
Compound Name
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]quinoline-2-carboxamide
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Structure
Formula
C24H28N4O2
Molecular Weight
404.514
Canonical SMILES
COc1ccccc1N1CCN(CCCNC(=O)c2ccc3ccccc3n2)CC1
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InChI
InChI=1S/C24H28N4O2/c1-30-23-10-5-4-9-22(23)28-17-15-27(16-18-28)14-6-13-25-24(29)21-12-11-19-7-2-3-8-20(19)26-21/h2-5,7-12H,6,13-18H2,1H3,(H,25,29)
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InChIKey
GITZDUXSNMQZGA-UHFFFAOYSA-N
Physicochemical Property
logP
3.1855
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
57.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 141363479
ChEMBL ID
CHEMBL4246682
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 > 10000 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 > 10000 nM
   TI
   LI
   LO
   TS