General Information of the Compound
Compound ID
CP0454584
Compound Name
N-[3-[2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethyl]phenyl]acetamide
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Structure
Formula
C27H33N7O
Molecular Weight
471.609
Canonical SMILES
CC(=O)Nc1cccc(CCN2CCN(CCCc3c[nH]c4ccc(cc34)-n3cnnc3)CC2)c1
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InChI
InChI=1S/C27H33N7O/c1-21(35)31-24-6-2-4-22(16-24)9-11-33-14-12-32(13-15-33)10-3-5-23-18-28-27-8-7-25(17-26(23)27)34-19-29-30-20-34/h2,4,6-8,16-20,28H,3,5,9-15H2,1H3,(H,31,35)
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InChIKey
FXQIFPJUNZCNRZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.4999
Rotatable Bonds
9
Heavy Atom Count
35
Polar Areas
82.08
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
35

"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: 10814273
SID: 15854384
ChEMBL ID
CHEMBL333089
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: PT01202, 5-hydroxytryptamine receptor 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 170 nM
   TI
   LI
   LO
   TS
Protein ID: PT00827, 5-hydroxytryptamine receptor 1D
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
EC50 = 1.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 1.8 nM
   TI
   LI
   LO
   TS