General Information of the Compound
Compound ID
CP0546151
Compound Name
4-[[(4-chloro-2,3,5,6-tetrafluorophenyl)sulfonyl-cyclopropylamino]methyl]-N-hydroxybenzamide
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Structure
Formula
C17H13ClF4N2O4S
Molecular Weight
452.813
Canonical SMILES
ONC(=O)c1ccc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(Cl)c(F)c2F)cc1
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InChI
InChI=1S/C17H13ClF4N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)29(27,28)24(10-5-6-10)7-8-1-3-9(4-2-8)17(25)23-26/h1-4,10,26H,5-7H2,(H,23,25)
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InChIKey
BQGMZZFRDVBPCD-UHFFFAOYSA-N
Physicochemical Property
logP
3.3687
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: 168282426
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 > 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: 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 = 70 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 > 1000 nM
   TI
   LI
   LO
   TS