General Information of the Compound
Compound ID
CP0367059
Compound Name
2a-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one
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Structure
Formula
C26H33N3O2
Molecular Weight
419.569
Canonical SMILES
COc1ccccc1N1CCN(CCCCC23CCCc4cccc(NC2=O)c34)CC1
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InChI
InChI=1S/C26H33N3O2/c1-31-23-12-3-2-11-22(23)29-18-16-28(17-19-29)15-5-4-13-26-14-7-9-20-8-6-10-21(24(20)26)27-25(26)30/h2-3,6,8,10-12H,4-5,7,9,13-19H2,1H3,(H,27,30)
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InChIKey
MUBNQYJQCBLICS-UHFFFAOYSA-N
Physicochemical Property
logP
4.2139
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: 9845006
SID: 14806949
ChEMBL ID
CHEMBL12702
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: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 2.138 nM
   TI
   LI
   LO
   TS
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  2
1
Ki = 5 nM
   TI
   LI
   LO
   TS
2
Ki = 5.129 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 5.012 nM