General Information of the Compound
Compound ID
CP0569700
Compound Name
3-(4-methylpiperazin-1-yl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanamide
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Structure
Formula
C14H20N6O
Molecular Weight
288.355
Canonical SMILES
CN1CCN(CCC(=O)Nc2n[nH]c3ncccc23)CC1
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InChI
InChI=1S/C14H20N6O/c1-19-7-9-20(10-8-19)6-4-12(21)16-14-11-3-2-5-15-13(11)17-18-14/h2-3,5H,4,6-10H2,1H3,(H2,15,16,17,18,21)
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InChIKey
HRBPSWQZOHNNRA-UHFFFAOYSA-N
Physicochemical Property
logP
0.5339
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
77.15
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 168271682
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 = 844 nM
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