General Information of the Compound
Compound ID
CP0544147
Compound Name
N'-hydroxy-N-[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]pentanediamide
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Structure
Formula
C24H25N3O7S
Molecular Weight
499.545
Canonical SMILES
COc1cc(cc(OC)c1OC)C(=O)c1csc(n1)-c1ccc(NC(=O)CCCC(=O)NO)cc1
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InChI
InChI=1S/C24H25N3O7S/c1-32-18-11-15(12-19(33-2)23(18)34-3)22(30)17-13-35-24(26-17)14-7-9-16(10-8-14)25-20(28)5-4-6-21(29)27-31/h7-13,31H,4-6H2,1-3H3,(H,25,28)(H,27,29)
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InChIKey
UTUQZVZEFFVLGM-UHFFFAOYSA-N
Physicochemical Property
logP
3.6811
Rotatable Bonds
11
Heavy Atom Count
35
Polar Areas
136.08
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
9
Complexity
35

"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: 168296696
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 = 1730 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 = 6320 nM
   TI
   LI
   LO
   TS