General Information of the Compound
Compound ID
CP0144627
Compound Name
4-[[[2-(benzylamino)-2-oxoethyl]-[4-(dimethylamino)benzoyl]amino]methyl]-N-hydroxybenzamide
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Structure
Formula
C26H28N4O4
Molecular Weight
460.534
Canonical SMILES
CN(C)c1ccc(cc1)C(=O)N(CC(=O)NCc1ccccc1)Cc1ccc(cc1)C(=O)NO
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InChI
InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)
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InChIKey
WWCLIIDYSGNTQD-UHFFFAOYSA-N
Physicochemical Property
logP
2.8304
Rotatable Bonds
9
Heavy Atom Count
34
Polar Areas
101.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 134812689
ChEMBL ID
CHEMBL4170198
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 = 5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 8 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 = 11 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 14 nM