General Information of the Compound
Compound ID
CP0548395
Compound Name
N-hydroxy-4-[[2-(trifluoromethyl)phenothiazin-10-yl]methyl]benzamide
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Structure
Formula
C21H15F3N2O2S
Molecular Weight
416.424
Canonical SMILES
ONC(=O)c1ccc(CN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)cc1
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InChI
InChI=1S/C21H15F3N2O2S/c22-21(23,24)15-9-10-19-17(11-15)26(16-3-1-2-4-18(16)29-19)12-13-5-7-14(8-6-13)20(27)25-28/h1-11,28H,12H2,(H,25,27)
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InChIKey
GRKNLMXQUPJNQM-UHFFFAOYSA-N
Physicochemical Property
logP
5.6273
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
52.57
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: 155535974
ChEMBL ID
CHEMBL4472834
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: 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 = 7590 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 = 14.2 nM
   TI
   LI
   LO
   TS
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 = 2240 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 = 2580 nM
   TI
   LI
   LO
   TS