General Information of the Compound
Compound ID
CP0643784
Compound Name
Azumamide E
    Show/Hide
Synonyms
AZUMAMIDE E
CHEMBL402363
azumamide E
    Show/Hide
Structure
Formula
C27H38N4O6
Molecular Weight
514.623
Canonical SMILES
CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
    Show/Hide
InChI
InChI=1S/C27H38N4O6/c1-16(2)23-27(37)28-18(4)25(35)30-21(15-19-11-7-5-8-12-19)26(36)29-20(17(3)24(34)31-23)13-9-6-10-14-22(32)33/h5-9,11-12,16-18,20-21,23H,10,13-15H2,1-4H3,(H,28,37)(H,29,36)(H,30,35)(H,31,34)(H,32,33)/b9-6-/t17-,18+,20+,21+,23+/m0/s1
    Show/Hide
InChIKey
DMXROUYLQHFRCS-GIORXHJXSA-N
Physicochemical Property
logP
1.305
Rotatable Bonds
8
Heavy Atom Count
37
Polar Areas
153.7
Hydrogen Bond Donor Count
5
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 16095101
SID: 24741511
ChEMBL ID
CHEMBL402363
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 1220 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50 nM
2 Ki = 67 nM
Protein ID: PT00994, Histone deacetylase 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 2280 nM
   TI
   LI
   LO
   TS
Protein ID: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12000 nM
2 Ki > 5000 nM
Clinical Information about the Compound
Drug 1 ( AZUMAMIDE E )
Drug Name AZUMAMIDE E
Target(s)
Histone deacetylase 1 (HDAC1)
Inhibitor
Histone deacetylase 4 (HDAC4)
Inhibitor