General Information of the Compound
Compound ID
CP0551271
Compound Name
(E)-N-hydroxy-3-[2-(3-methoxybenzoyl)-1-benzofuran-5-yl]prop-2-enamide
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Structure
Formula
C19H15NO5
Molecular Weight
337.331
Canonical SMILES
COc1cccc(c1)C(=O)c1cc2cc(\C=C\C(=O)NO)ccc2o1
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InChI
InChI=1S/C19H15NO5/c1-24-15-4-2-3-13(10-15)19(22)17-11-14-9-12(5-7-16(14)25-17)6-8-18(21)20-23/h2-11,23H,1H3,(H,20,21)/b8-6+
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InChIKey
JDFCMTMEFASINY-SOFGYWHQSA-N
Physicochemical Property
logP
3.191
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
88.77
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 17756505
SID: 29214388
ChEMBL ID
CHEMBL244887
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 = 950 nM
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