General Information of the Compound
Compound ID
CP0562928
Compound Name
N-hydroxy-4-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenoxy]methyl]benzamide
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Structure
Formula
C27H24N2O7S
Molecular Weight
520.563
Canonical SMILES
COc1cc(cc(OC)c1OC)C(=O)c1csc(n1)-c1ccc(OCc2ccc(cc2)C(=O)NO)cc1
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InChI
InChI=1S/C27H24N2O7S/c1-33-22-12-19(13-23(34-2)25(22)35-3)24(30)21-15-37-27(28-21)18-8-10-20(11-9-18)36-14-16-4-6-17(7-5-16)26(31)29-32/h4-13,15,32H,14H2,1-3H3,(H,29,31)
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InChIKey
UEAGAORBIBVWFW-UHFFFAOYSA-N
Physicochemical Property
logP
4.7649
Rotatable Bonds
10
Heavy Atom Count
37
Polar Areas
116.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 168293094
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 = 1980 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 = 7980 nM
   TI
   LI
   LO
   TS