General Information of the Compound
Compound ID
CP0038696
Compound Name
6-[3-(2,6-Dichloro-benzoyl)-ureido]-hexanoic acid hydroxyamide
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Structure
Formula
C14H17Cl2N3O4
Molecular Weight
362.213
Canonical SMILES
ONC(=O)CCCCCNC(=O)NC(=O)c1c(Cl)cccc1Cl
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InChI
InChI=1S/C14H17Cl2N3O4/c15-9-5-4-6-10(16)12(9)13(21)18-14(22)17-8-3-1-2-7-11(20)19-23/h4-6,23H,1-3,7-8H2,(H,19,20)(H2,17,18,21,22)
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InChIKey
PCXGOLKJYZHJAB-UHFFFAOYSA-N
Physicochemical Property
logP
2.4986
Rotatable Bonds
7
Heavy Atom Count
23
Polar Areas
107.53
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 46890623
ChEMBL ID
CHEMBL1085051
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
CL000163 COLO 205 Homo sapiens (Human)  1
1
IC50 = 2950 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 185 nM