General Information of the Compound
Compound ID
CP0394213
Compound Name
2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-1-(4-{2-[3-(2-amino-ethyl)-1H-indol-5-yloxy]-ethyl}-piperazin-1-yl)-ethanone
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Structure
Formula
C28H36N6O3
Molecular Weight
504.635
Canonical SMILES
NCCc1c[nH]c2ccc(OCCN3CCN(CC3)C(=O)COc3ccc4[nH]cc(CCN)c4c3)cc12
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InChI
InChI=1S/C28H36N6O3/c29-7-5-20-17-31-26-3-1-22(15-24(20)26)36-14-13-33-9-11-34(12-10-33)28(35)19-37-23-2-4-27-25(16-23)21(6-8-30)18-32-27/h1-4,15-18,31-32H,5-14,19,29-30H2
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InChIKey
GFOYUJCBRJCYDH-UHFFFAOYSA-N
Physicochemical Property
logP
2.2536
Rotatable Bonds
11
Heavy Atom Count
37
Polar Areas
125.63
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
37

"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: 10720301
SID: 15755486
ChEMBL ID
CHEMBL147851
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
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 9.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 0.22 nM
   TI
   LI
   LO
   TS
2
Ki = 0.11 nM
   TI
   LI
   LO
   TS
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.16 nM
   TI
   LI
   LO
   TS