General Information of the Compound
Compound ID
CP0376744
Compound Name
N-[(4-cyanophenyl)methyl]-3-[2-[4-[3-(4-fluorophenyl)pyridin-2-yl]piperazin-1-yl]ethoxy]propanamide
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Structure
Formula
C28H30FN5O2
Molecular Weight
487.579
Canonical SMILES
Fc1ccc(cc1)-c1cccnc1N1CCN(CCOCCC(=O)NCc2ccc(cc2)C#N)CC1
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InChI
InChI=1S/C28H30FN5O2/c29-25-9-7-24(8-10-25)26-2-1-12-31-28(26)34-15-13-33(14-16-34)17-19-36-18-11-27(35)32-21-23-5-3-22(20-30)4-6-23/h1-10,12H,11,13-19,21H2,(H,32,35)
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InChIKey
DZHFAWUKQABZMD-UHFFFAOYSA-N
Physicochemical Property
logP
3.60448
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
81.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 134139826
ChEMBL ID
CHEMBL3922670
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
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2630 nM
   TI
   LI
   LO
   TS
Protein ID: PT01354, 5-hydroxytryptamine receptor 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1621 nM
   TI
   LI
   LO
   TS
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 54 nM
   TI
   LI
   LO
   TS
Protein ID: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 685 nM
   TI
   LI
   LO
   TS