General Information of the Compound
Compound ID
CP0485632
Compound Name
N-(3,5-dimethylphenyl)-N'-hydroxyhexanediamide
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Structure
Formula
C14H20N2O3
Molecular Weight
264.325
Canonical SMILES
Cc1cc(C)cc(NC(=O)CCCCC(=O)NO)c1
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InChI
InChI=1S/C14H20N2O3/c1-10-7-11(2)9-12(8-10)15-13(17)5-3-4-6-14(18)16-19/h7-9,19H,3-6H2,1-2H3,(H,15,17)(H,16,18)
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InChIKey
PUNQWCKAEICRST-UHFFFAOYSA-N
Physicochemical Property
logP
2.30774
Rotatable Bonds
6
Heavy Atom Count
19
Polar Areas
78.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 46884118
ChEMBL ID
CHEMBL1093713
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
CL000034 Caco-2 Homo sapiens (Human)  1
1
IC50 = 17 nM
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   LI
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Protein ID: PT00995, Histone deacetylase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000034 Caco-2 Homo sapiens (Human)  1
1
IC50 = 30 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000719 BJ [Human fibroblast] Homo sapiens (Human)  1
1
IC50 > 100000 nM
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   LI
   LO
   TS