General Information of the Compound
Compound ID
CP0038629
Compound Name
6-(3-Benzoyl-ureido)-hexanoic acid hydroxyamide
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Synonyms
2OJV8MB11B
6-(3-Benzoyl-ureido)-hexanoic acid hydroxyamide
851365-34-9
BDBM50319235
Benzamide, N-(((6-(hydroxyamino)-6-oxohexyl)amino)carbonyl)-
Benzamide, N-[[[6-(hydroxyamino)-6-oxohexyl]amino]carbonyl]-
CHEMBL1083439
CTK2I4390
DTXSID80234280
EX-2
SCHEMBL4258321
UNII-2OJV8MB11B
VQLQZMGNGMOMPU-UHFFFAOYSA-N
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Structure
Formula
C14H19N3O4
Molecular Weight
293.323
Canonical SMILES
ONC(=O)CCCCCNC(=O)NC(=O)c1ccccc1
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InChI
InChI=1S/C14H19N3O4/c18-12(17-21)9-5-2-6-10-15-14(20)16-13(19)11-7-3-1-4-8-11/h1,3-4,7-8,21H,2,5-6,9-10H2,(H,17,18)(H2,15,16,19,20)
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InChIKey
VQLQZMGNGMOMPU-UHFFFAOYSA-N
Physicochemical Property
logP
1.1918
Rotatable Bonds
7
Heavy Atom Count
21
Polar Areas
107.53
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 11449246
SID: 16548089
ChEMBL ID
CHEMBL1083439
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000163 COLO 205
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2210 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 53 nM
2 Ki = 16 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000072 A2780
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 700 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 6-(3-Benzoyl-ureido)-hexanoic acid hydroxyamide )
Drug Name 6-(3-Benzoyl-ureido)-hexanoic acid hydroxyamide
Target(s)
Histone deacetylase 1 (HDAC1)
 Target Info 
Inhibitor