General Information of the Compound
Compound ID
CP0381176
Compound Name
4-[[[ethyl(phenyl)carbamoyl]amino]methyl]-N-hydroxybenzamide
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Structure
Formula
C17H19N3O3
Molecular Weight
313.357
Canonical SMILES
CCN(C(=O)NCc1ccc(cc1)C(=O)NO)c1ccccc1
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InChI
InChI=1S/C17H19N3O3/c1-2-20(15-6-4-3-5-7-15)17(22)18-12-13-8-10-14(11-9-13)16(21)19-23/h3-11,23H,2,12H2,1H3,(H,18,22)(H,19,21)
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InChIKey
ARQAMTJPUBWYEU-UHFFFAOYSA-N
Physicochemical Property
logP
2.5417
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
81.67
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: 71453740
SID: 163502075
ChEMBL ID
CHEMBL2179246
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 = 1360 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 = 41.1 nM
   TI
   LI
   LO
   TS