General Information of the Compound
Compound ID
CP0544057
Compound Name
N-hydroxy-4-[[(2,3,4,5,6-pentafluorophenyl)sulfonyl-propan-2-ylamino]methyl]benzamide
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Structure
Formula
C17H15F5N2O4S
Molecular Weight
438.374
Canonical SMILES
CC(C)N(Cc1ccc(cc1)C(=O)NO)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
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InChI
InChI=1S/C17H15F5N2O4S/c1-8(2)24(7-9-3-5-10(6-4-9)17(25)23-26)29(27,28)16-14(21)12(19)11(18)13(20)15(16)22/h3-6,8,26H,7H2,1-2H3,(H,23,25)
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InChIKey
LKGBPIGPMZZXRO-UHFFFAOYSA-N
Physicochemical Property
logP
3.1004
Rotatable Bonds
6
Heavy Atom Count
29
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 164784567
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: PT02410, Histone deacetylase 11
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 941 nM
   TI
   LI
   LO
   TS
Protein ID: PT00995, Histone deacetylase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 932 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)  2
1
IC50 = 4 nM
   TI
   LI
   LO
   TS
2
IC50 = 4.32 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 = 653 nM
   TI
   LI
   LO
   TS