General Information of the Compound
Compound ID
CP0481895
Compound Name
N-[3-[4-(2,4-dichlorophenyl)piperazin-1-yl]propyl]quinoline-2-carboxamide
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Structure
Formula
C23H24Cl2N4O
Molecular Weight
443.378
Canonical SMILES
Clc1ccc(N2CCN(CCCNC(=O)c3ccc4ccccc4n3)CC2)c(Cl)c1
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InChI
InChI=1S/C23H24Cl2N4O/c24-18-7-9-22(19(25)16-18)29-14-12-28(13-15-29)11-3-10-26-23(30)21-8-6-17-4-1-2-5-20(17)27-21/h1-2,4-9,16H,3,10-15H2,(H,26,30)
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InChIKey
HEUZBMWRUTZTSO-UHFFFAOYSA-N
Physicochemical Property
logP
4.4837
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
48.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 145984821
ChEMBL ID
CHEMBL4247932
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 = 6850 nM
   TI
   LI
   LO
   TS