General Information of the Compound
Compound ID
CP0714083
Compound Name
1-(5-(4-(4-Ethylpiperazin-1-yl)phenyl)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
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Structure
Formula
C25H32N4O3
Molecular Weight
436.556
Canonical SMILES
CCN1CCN(c2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)cc2)CC1
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InChI
InChI=1S/C25H32N4O3/c1-5-27-12-14-28(15-13-27)21-9-6-19(7-10-21)23-17-22(26-29(23)18(2)30)20-8-11-24(31-3)25(16-20)32-4/h6-11,16,23H,5,12-15,17H2,1-4H3
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InChIKey
XMSNTYCPGOOWCF-UHFFFAOYSA-N
Physicochemical Property
logP
3.5433
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
57.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 155569579
ChEMBL ID
CHEMBL4594199
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: PT00820, Acetylcholinesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 47900 nM
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