General Information of the Compound
Compound ID
CP0389952
Compound Name
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
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Structure
Formula
C22H25N5O
Molecular Weight
375.476
Canonical SMILES
O=C(NCCCN1CCN(CC1)c1ncccn1)c1ccc2ccccc2c1
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InChI
InChI=1S/C22H25N5O/c28-21(20-8-7-18-5-1-2-6-19(18)17-20)23-11-4-12-26-13-15-27(16-14-26)22-24-9-3-10-25-22/h1-3,5-10,17H,4,11-16H2,(H,23,28)
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InChIKey
WEYYPWUCKMNCQB-UHFFFAOYSA-N
Physicochemical Property
logP
2.5719
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
61.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 31413320
ChEMBL ID
CHEMBL4245408
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
IC50 > 10000 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
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