General Information of the Compound
Compound ID
CP0442693
Compound Name
3-[1-Benzenesulfonyl-2-(3-methoxybenzoyl)-1H-indol-5-yl]-Nhydroxyacrylamide
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Structure
Formula
C25H20N2O6S
Molecular Weight
476.51
Canonical SMILES
COc1cccc(c1)C(=O)c1cc2cc(\C=C\C(=O)NO)ccc2n1S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C25H20N2O6S/c1-33-20-7-5-6-18(15-20)25(29)23-16-19-14-17(11-13-24(28)26-30)10-12-22(19)27(23)34(31,32)21-8-3-2-4-9-21/h2-16,30H,1H3,(H,26,28)/b13-11+
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InChIKey
MVZPDGKOMFMAJV-ACCUITESSA-N
Physicochemical Property
logP
3.6365
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
114.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 17756405
SID: 29214283
ChEMBL ID
CHEMBL390910
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
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 230 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 3340 nM
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