General Information of the Compound
Compound ID
CP0636555
Compound Name
(E)-4-(3-(3-Bromo-4-hydroxyphenyl)-2-(hydroxyimino)-propanamido)-N-hydroxybutanamide
    Show/Hide
Structure
Formula
C13H16BrN3O5
Molecular Weight
374.191
Canonical SMILES
O=C(CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O)NO
    Show/Hide
InChI
InChI=1S/C13H16BrN3O5/c14-9-6-8(3-4-11(9)18)7-10(16-21)13(20)15-5-1-2-12(19)17-22/h3-4,6,18,21-22H,1-2,5,7H2,(H,15,20)(H,17,19)/b16-10+
    Show/Hide
InChIKey
BGUDCWHWRPWMRI-MHWRWJLKSA-N
Physicochemical Property
logP
0.9292
Rotatable Bonds
7
Heavy Atom Count
22
Polar Areas
131.25
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
6
Complexity
22

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 57326230
SID: 136328207
ChEMBL ID
CHEMBL2047685
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 = 1010 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 310 nM
Protein ID: PT00835, Histone deacetylase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
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 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1700 nM