General Information of the Compound
Compound ID
CP0067508
Compound Name
6-(4-(4-(naphthalen-1-yl)piperazin-1-yl)butoxy)isoindolin-1-one
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Structure
Formula
C26H29N3O2
Molecular Weight
415.537
Canonical SMILES
O=C1NCc2ccc(OCCCCN3CCN(CC3)c3cccc4ccccc34)cc12
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InChI
InChI=1S/C26H29N3O2/c30-26-24-18-22(11-10-21(24)19-27-26)31-17-4-3-12-28-13-15-29(16-14-28)25-9-5-7-20-6-1-2-8-23(20)25/h1-2,5-11,18H,3-4,12-17,19H2,(H,27,30)
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InChIKey
SCTHKCGXMXTKHG-UHFFFAOYSA-N
Physicochemical Property
logP
4.0644
Rotatable Bonds
7
Heavy Atom Count
31
Polar Areas
44.81
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 46946859
SID: 99459782
ChEMBL ID
CHEMBL1258647
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)  2
1
Ki = 0.151 nM
   TI
   LI
   LO
   TS
2
Ki = 2.22 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 = 7.39 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 7.413 nM
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 16.5 nM
   TI
   LI
   LO
   TS
2
Ki = 445 nM
   TI
   LI
   LO
   TS