General Information of the Compound
Compound ID
CP0419620
Compound Name
2-[4-[[4-ethoxy-3-(3-ethyl-1-methyl-7-oxo-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]methyl]cyclohexyl]-N-hydroxyacetamide
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Structure
Formula
C25H33N5O4
Molecular Weight
467.57
Canonical SMILES
CCOc1ccc(CC2CCC(CC(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1
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InChI
InChI=1S/C25H33N5O4/c1-4-19-22-23(30(3)28-19)25(32)27-24(26-22)18-13-17(10-11-20(18)34-5-2)12-15-6-8-16(9-7-15)14-21(31)29-33/h10-11,13,15-16,33H,4-9,12,14H2,1-3H3,(H,29,31)(H,26,27,32)
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InChIKey
UHKNEXVMKSLWAS-UHFFFAOYSA-N
Physicochemical Property
logP
3.5291
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
122.13
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
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: 137300712
ChEMBL ID
CHEMBL3976546
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 = 38 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 = 1530 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 = 344 nM
   TI
   LI
   LO
   TS