General Information of the Compound
Compound ID
CP0544146
Compound Name
N-hydroxy-4-[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenoxy]butanamide
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Structure
Formula
C23H24N2O7S
Molecular Weight
472.519
Canonical SMILES
COc1cc(cc(OC)c1OC)C(=O)c1csc(n1)-c1ccc(OCCCC(=O)NO)cc1
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InChI
InChI=1S/C23H24N2O7S/c1-29-18-11-15(12-19(30-2)22(18)31-3)21(27)17-13-33-23(24-17)14-6-8-16(9-7-14)32-10-4-5-20(26)25-28/h6-9,11-13,28H,4-5,10H2,1-3H3,(H,25,26)
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InChIKey
DQNFNAVAXBXPLV-UHFFFAOYSA-N
Physicochemical Property
logP
3.7313
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
116.21
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
9
Complexity
33

"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: 168291468
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 = 1150 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 = 8840 nM
   TI
   LI
   LO
   TS