General Information of the Compound
Compound ID
CP0212380
Compound Name
7-(4-(4-o-tolylpiperazin-1-yl)butoxy)-3,4-dihydro-1,8-naphthyridin-2(1H)-one
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Structure
Formula
C23H30N4O2
Molecular Weight
394.519
Canonical SMILES
Cc1ccccc1N1CCN(CCCCOc2ccc3CCC(=O)Nc3n2)CC1
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InChI
InChI=1S/C23H30N4O2/c1-18-6-2-3-7-20(18)27-15-13-26(14-16-27)12-4-5-17-29-22-11-9-19-8-10-21(28)24-23(19)25-22/h2-3,6-7,9,11H,4-5,8,10,12-17H2,1H3,(H,24,25,28)
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InChIKey
CRHLQSKLPOQEER-UHFFFAOYSA-N
Physicochemical Property
logP
3.25592
Rotatable Bonds
7
Heavy Atom Count
29
Polar Areas
57.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 21073817
ChEMBL ID
CHEMBL1774070
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: PT00819, 5-hydroxytryptamine receptor 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
Ki = 3.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 5 nM
   TI
   LI
   LO
   TS