General Information of the Compound
Compound ID
CP0127868
Compound Name
N-hydroxy-4-[[2-hydroxyethyl-(2-phenylacetyl)amino]methyl]benzamide
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Structure
Formula
C18H20N2O4
Molecular Weight
328.368
Canonical SMILES
OCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Cc1ccccc1
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InChI
InChI=1S/C18H20N2O4/c21-11-10-20(17(22)12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(23)19-24/h1-9,21,24H,10-13H2,(H,19,23)
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InChIKey
GTFAUKGKYICUDS-UHFFFAOYSA-N
Physicochemical Property
logP
1.3692
Rotatable Bonds
7
Heavy Atom Count
24
Polar Areas
89.87
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 91810840
ChEMBL ID
CHEMBL4079541
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 = 1130 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 800 nM
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
Biochemical Assays
1 IC50 = 25 nM
2 IC50 = 376 nM