General Information of the Compound
Compound ID
CP0011194
Compound Name
N-hydroxy-4-[[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]methyl]benzamide
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Structure
Formula
C19H19N3O2
Molecular Weight
321.38
Canonical SMILES
Cc1cc(-c2ccc(C)cc2)n(Cc2ccc(cc2)C(=O)NO)n1
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InChI
InChI=1S/C19H19N3O2/c1-13-3-7-16(8-4-13)18-11-14(2)20-22(18)12-15-5-9-17(10-6-15)19(23)21-24/h3-11,24H,12H2,1-2H3,(H,21,23)
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InChIKey
JSNKRNRGCDDSLD-UHFFFAOYSA-N
Physicochemical Property
logP
3.33424
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
67.15
Hydrogen Bond Donor Count
2
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: 145969789
ChEMBL ID
CHEMBL4228291
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: 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 = 694 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 = 76 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 = 29 nM
   TI
   LI
   LO
   TS
Protein ID: PT01499, Histone deacetylase 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 5000 nM
   TI
   LI
   LO
   TS