General Information of the Compound
Compound ID
CP0403731
Compound Name
2-(5-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxymethyl]-benzyloxy}-1H-indol-3-yl)-ethylamine
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Structure
Formula
C28H30N4O2
Molecular Weight
454.574
Canonical SMILES
NCCc1c[nH]c2ccc(OCc3ccccc3COc3ccc4[nH]cc(CCN)c4c3)cc12
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InChI
InChI=1S/C28H30N4O2/c29-11-9-19-15-31-27-7-5-23(13-25(19)27)33-17-21-3-1-2-4-22(21)18-34-24-6-8-28-26(14-24)20(10-12-30)16-32-28/h1-8,13-16,31-32H,9-12,17-18,29-30H2
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InChIKey
UKDMXDZZUXNXAC-UHFFFAOYSA-N
Physicochemical Property
logP
4.8096
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
102.08
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 11797999
SID: 16911430
ChEMBL ID
CHEMBL148314
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 = 4.3 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 = 2.07 nM
   TI
   LI
   LO
   TS
2
Ki = 1.7 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 = 1.5 nM
   TI
   LI
   LO
   TS