General Information of the Compound
Compound ID
CP0385168
Compound Name
2-[1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]piperidin-4-yl]-N-hydroxyacetamide
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Structure
Formula
C24H32N6O4
Molecular Weight
468.558
Canonical SMILES
CCCc1nn(C)c2c1nc([nH]c2=O)-c1cc(ccc1OCC)N1CCC(CC(=O)NO)CC1
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InChI
InChI=1S/C24H32N6O4/c1-4-6-18-21-22(29(3)27-18)24(32)26-23(25-21)17-14-16(7-8-19(17)34-5-2)30-11-9-15(10-12-30)13-20(31)28-33/h7-8,14-15,33H,4-6,9-13H2,1-3H3,(H,28,31)(H,25,26,32)
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InChIKey
MNXOYOBTYVVLNG-UHFFFAOYSA-N
Physicochemical Property
logP
2.7867
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
125.37
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
34

"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: 136645392
ChEMBL ID
CHEMBL3950140
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: PT01176, cGMP-specific 3',5'-cyclic phosphodiesterase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 65 nM
   TI
   LI
   LO
   TS
Protein ID: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 5860 nM
   TI
   LI
   LO
   TS
Protein ID: PT00835, Histone deacetylase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1090 nM
   TI
   LI
   LO
   TS