General Information of the Compound
Compound ID
CP0569415
Compound Name
2-amino-5-[4-[(3-hydroxybenzoyl)amino]phenoxy]-N-methylbenzamide
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Structure
Formula
C21H19N3O4
Molecular Weight
377.4
Canonical SMILES
CNC(=O)c1cc(Oc2ccc(NC(=O)c3cccc(O)c3)cc2)ccc1N
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InChI
InChI=1S/C21H19N3O4/c1-23-21(27)18-12-17(9-10-19(18)22)28-16-7-5-14(6-8-16)24-20(26)13-3-2-4-15(25)11-13/h2-12,25H,22H2,1H3,(H,23,27)(H,24,26)
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InChIKey
FGTCDOQAINTJHP-UHFFFAOYSA-N
Physicochemical Property
logP
3.3786
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
113.68
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 73505178
ChEMBL ID
CHEMBL4582566
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 1950 nM
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