General Information of the Compound
Compound ID
CP0527927
Compound Name
(E)-3-(2-bromo-1,3-thiazol-4-yl)-N-hydroxyprop-2-enamide
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Structure
Formula
C6H5BrN2O2S
Molecular Weight
249.089
Canonical SMILES
ONC(=O)\C=C\c1csc(Br)n1
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InChI
InChI=1S/C6H5BrN2O2S/c7-6-8-4(3-12-6)1-2-5(10)9-11/h1-3,11H,(H,9,10)/b2-1+
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InChIKey
NJCGMBWXZHLNNO-OWOJBTEDSA-N
Physicochemical Property
logP
1.4242
Rotatable Bonds
2
Heavy Atom Count
12
Polar Areas
62.22
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
12

"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: 168294813
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: 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 = 1500 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 = 170 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 = 1200 nM
   TI
   LI
   LO
   TS