General Information of the Compound
Compound ID
CP0489397
Compound Name
(E)-N-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide
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Structure
Formula
C15H16N2O5S
Molecular Weight
336.369
Canonical SMILES
COc1cc(cc(OC)c1OC)-c1ncc(\C=C\C(=O)NO)s1
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InChI
InChI=1S/C15H16N2O5S/c1-20-11-6-9(7-12(21-2)14(11)22-3)15-16-8-10(23-15)4-5-13(18)17-19/h4-8,19H,1-3H3,(H,17,18)/b5-4+
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InChIKey
WKOYMTOKRMOPLE-SNAWJCMRSA-N
Physicochemical Property
logP
2.3545
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
89.91
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
23

"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: 166628499
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 = 2100 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 = 2220 nM
   TI
   LI
   LO
   TS