General Information of the Compound
Compound ID
CP0496315
Compound Name
2-(2,4-dimethoxyphenyl)-N-[6-(hydroxyamino)-6-oxohexyl]-1,3-thiazole-5-carboxamide
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Structure
Formula
C18H23N3O5S
Molecular Weight
393.465
Canonical SMILES
COc1ccc(-c2ncc(s2)C(=O)NCCCCCC(=O)NO)c(OC)c1
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InChI
InChI=1S/C18H23N3O5S/c1-25-12-7-8-13(14(10-12)26-2)18-20-11-15(27-18)17(23)19-9-5-3-4-6-16(22)21-24/h7-8,10-11,24H,3-6,9H2,1-2H3,(H,19,23)(H,21,22)
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InChIKey
TWQBOHAJCMVISD-UHFFFAOYSA-N
Physicochemical Property
logP
2.6229
Rotatable Bonds
10
Heavy Atom Count
27
Polar Areas
109.78
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
27

"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: 166634212
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: 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 = 76 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 = 19810 nM
   TI
   LI
   LO
   TS