General Information of the Compound
Compound ID
CP0551579
Compound Name
4-[[[1-(benzylamino)-2-methyl-1-oxopropan-2-yl]-[4-(dimethylamino)benzoyl]amino]methyl]-N-hydroxybenzamide
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Formula
C28H32N4O4
Molecular Weight
488.588
Canonical SMILES
CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1)C(=O)NO)C(C)(C)C(=O)NCc1ccccc1
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InChI
InChI=1S/C28H32N4O4/c1-28(2,27(35)29-18-20-8-6-5-7-9-20)32(19-21-10-12-22(13-11-21)25(33)30-36)26(34)23-14-16-24(17-15-23)31(3)4/h5-17,36H,18-19H2,1-4H3,(H,29,35)(H,30,33)
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InChIKey
GNMMNZOLEVDAAD-UHFFFAOYSA-N
Physicochemical Property
logP
3.609
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
101.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
36

"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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ChEMBL ID
CHEMBL4866446
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 = 440 nM
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   LI
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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 = 70 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS