General Information of the Compound
Compound ID
CP0545900
Compound Name
N-hydroxy-5-[3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propyl]-1,2-oxazole-3-carboxamide
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Structure
Formula
C16H14N4O4S
Molecular Weight
358.379
Canonical SMILES
ONC(=O)c1cc(CCC(=O)Nc2nc(cs2)-c2ccccc2)on1
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InChI
InChI=1S/C16H14N4O4S/c21-14(7-6-11-8-12(20-24-11)15(22)19-23)18-16-17-13(9-25-16)10-4-2-1-3-5-10/h1-5,8-9,23H,6-7H2,(H,19,22)(H,17,18,21)
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InChIKey
FAMQRYJFYVNUIF-UHFFFAOYSA-N
Physicochemical Property
logP
2.4884
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
117.35
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
25

"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: 126649211
ChEMBL ID
CHEMBL4520424
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: PT00991, Histone deacetylase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 307 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 = 31 nM
   TI
   LI
   LO
   TS