General Information of the Compound
Compound ID
CP0384370
Compound Name
N-(3-ethylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
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Structure
Formula
C19H24N4O
Molecular Weight
324.428
Canonical SMILES
CCc1cccc(NC(=O)CN2CCN(CC2)c2ccccn2)c1
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InChI
InChI=1S/C19H24N4O/c1-2-16-6-5-7-17(14-16)21-19(24)15-22-10-12-23(13-11-22)18-8-3-4-9-20-18/h3-9,14H,2,10-13,15H2,1H3,(H,21,24)
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InChIKey
FJYJGNZBZKNLBF-UHFFFAOYSA-N
Physicochemical Property
logP
2.4047
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
48.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 45361874
ChEMBL ID
CHEMBL4442548
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  4
1
EC50 = 1600 nM
   TI
   LI
   LO
   TS
2
EC50 = 3887 nM
   TI
   LI
   LO
   TS
3
IC50 = 40466 nM
   TI
   LI
   LO
   TS
4
IC50 = 88447 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 603 nM
   TI
   LI
   LO
   TS
2
Ki > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  2
1
EC50 = 2755 nM
   TI
   LI
   LO
   TS
2
IC50 = 88205 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 1490 nM
   TI
   LI
   LO
   TS
2
Ki > 50000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  4
1
EC50 = 28.7 nM
   TI
   LI
   LO
   TS
2
EC50 = 133 nM
   TI
   LI
   LO
   TS
3
IC50 = 370 nM
   TI
   LI
   LO
   TS
4
IC50 = 1311 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
Ki = 2.23 nM
   TI
   LI
   LO
   TS
2
Ki = 67.9 nM
   TI
   LI
   LO
   TS