General Information of the Compound
Compound ID
CP0905765
Compound Name
Octanedioic acid hydroxyamide((S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-amide
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Structure
Formula
C28H36N2O8
Molecular Weight
528.602
Canonical SMILES
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCCCCC(=O)NO)CC2
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InChI
InChI=1S/C28H36N2O8/c1-35-22-14-12-18-19(16-21(22)31)20(29-24(32)9-7-5-6-8-10-25(33)30-34)13-11-17-15-23(36-2)27(37-3)28(38-4)26(17)18/h12,14-16,20,34H,5-11,13H2,1-4H3,(H,29,32)(H,30,33)/t20-/m0/s1
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InChIKey
OIBCAWLRNKTYRE-FQEVSTJZSA-N
Physicochemical Property
logP
3.6977
Rotatable Bonds
12
Heavy Atom Count
38
Polar Areas
132.42
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
38

"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: 71660263
ChEMBL ID
CHEMBL2385956
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: PT01213, Histone deacetylase 6
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 9830 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 = 3430 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 1375 nM
   TI
   LI
   LO
   TS