General Information of the Compound
Compound ID
CP0571892
Compound Name
(E)-N-hydroxy-3-[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]prop-2-enamide
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Structure
Formula
C13H12N2O3S
Molecular Weight
276.317
Canonical SMILES
COc1ccc(cc1)-c1ncc(\C=C\C(=O)NO)s1
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InChI
InChI=1S/C13H12N2O3S/c1-18-10-4-2-9(3-5-10)13-14-8-11(19-13)6-7-12(16)15-17/h2-8,17H,1H3,(H,15,16)/b7-6+
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InChIKey
WYBKIGFJGCLTQB-VOTSOKGWSA-N
Physicochemical Property
logP
2.3373
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
71.45
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
19

"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: 166626112
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 = 910 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 = 3740 nM
   TI
   LI
   LO
   TS