General Information of the Compound
Compound ID
CP0462947
Compound Name
3-[4-(benzofuran-2-carbonyl)phenyl]-N-hydroxyacrylamide
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Structure
Formula
C18H13NO4
Molecular Weight
307.305
Canonical SMILES
ONC(=O)\C=C\c1ccc(cc1)C(=O)c1cc2ccccc2o1
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InChI
InChI=1S/C18H13NO4/c20-17(19-22)10-7-12-5-8-13(9-6-12)18(21)16-11-14-3-1-2-4-15(14)23-16/h1-11,22H,(H,19,20)/b10-7+
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InChIKey
HAPQSKGIJIRDJS-JXMROGBWSA-N
Physicochemical Property
logP
3.1824
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
79.54
Hydrogen Bond Donor Count
2
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: 17756402
SID: 29214280
ChEMBL ID
CHEMBL243809
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 = 520 nM
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