General Information of the Compound
Compound ID
CP0504308
Compound Name
N'-hydroxy-N-(3-methylphenyl)hexanediamide
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Synonyms
BDBM50314136
CHEMBL1089339
N-Hydroxy-N'-(3-methylphenyl)octanediamide
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Structure
Formula
C13H18N2O3
Molecular Weight
250.298
Canonical SMILES
Cc1cccc(NC(=O)CCCCC(=O)NO)c1
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InChI
InChI=1S/C13H18N2O3/c1-10-5-4-6-11(9-10)14-12(16)7-2-3-8-13(17)15-18/h4-6,9,18H,2-3,7-8H2,1H3,(H,14,16)(H,15,17)
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InChIKey
QJSROQKJUVLPRM-UHFFFAOYSA-N
Physicochemical Property
logP
1.99932
Rotatable Bonds
6
Heavy Atom Count
18
Polar Areas
78.43
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 46884056
ChEMBL ID
CHEMBL1089339
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 = 57 nM
   TI
   LI
   LO
   TS
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 = 58 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 = 5200 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( N-Hydroxy-N'-(3-methylphenyl)octanediamide )
Drug Name N-Hydroxy-N'-(3-methylphenyl)octanediamide
Target(s)
Histone deacetylase 1 (HDAC1)
Inhibitor