General Information of the Compound
Compound ID
CP0537530
Compound Name
3-tert-butyl-N-[4-(hydroxycarbamoyl)phenyl]benzamide
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Structure
Formula
C18H20N2O3
Molecular Weight
312.369
Canonical SMILES
CC(C)(C)c1cccc(c1)C(=O)Nc1ccc(cc1)C(=O)NO
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InChI
InChI=1S/C18H20N2O3/c1-18(2,3)14-6-4-5-13(11-14)16(21)19-15-9-7-12(8-10-15)17(22)20-23/h4-11,23H,1-3H3,(H,19,21)(H,20,22)
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InChIKey
JPPULHHJZRLITK-UHFFFAOYSA-N
Physicochemical Property
logP
3.3554
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
78.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 156012717
ChEMBL ID
CHEMBL4638377
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: PT02410, Histone deacetylase 11
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 1000 nM
   TI
   LI
   LO
   TS
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 > 1000 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 = 71.1 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 = 33.7 nM
   TI
   LI
   LO
   TS