General Information of the Compound
Compound ID
CP0542777
Compound Name
4-[[cyclopropyl-(2,3,4,5-tetrafluorophenyl)sulfonylamino]methyl]-N-hydroxybenzamide
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Structure
Formula
C17H14F4N2O4S
Molecular Weight
418.368
Canonical SMILES
ONC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2cc(F)c(F)c(F)c2F)cc1
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InChI
InChI=1S/C17H14F4N2O4S/c18-12-7-13(15(20)16(21)14(12)19)28(26,27)23(11-5-6-11)8-9-1-3-10(4-2-9)17(24)22-25/h1-4,7,11,25H,5-6,8H2,(H,22,24)
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InChIKey
HYEWQOQZANKATO-UHFFFAOYSA-N
Physicochemical Property
logP
2.7153
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
86.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 155155639
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 > 1000 nM
   TI
   LI
   LO
   TS
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 > 1000 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 > 1000 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 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00994, Histone deacetylase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT00996, Histone deacetylase 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 1000 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)  3
1
IC50 = 6.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 8.5 nM
   TI
   LI
   LO
   TS
3
Ki = 17.3 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 17.3 nM
Protein ID: PT01807, Histone deacetylase 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 1000 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)  2
1
IC50 = 334 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01946, Histone deacetylase 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01443, Polyamine deacetylase HDAC10
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS