General Information of the Compound
Compound ID
CP0492213
Compound Name
N-[4-[4-amino-3-(methylcarbamoyl)phenoxy]phenyl]naphthalene-2-carboxamide
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Structure
Formula
C25H21N3O3
Molecular Weight
411.461
Canonical SMILES
CNC(=O)c1cc(Oc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ccc1N
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InChI
InChI=1S/C25H21N3O3/c1-27-25(30)22-15-21(12-13-23(22)26)31-20-10-8-19(9-11-20)28-24(29)18-7-6-16-4-2-3-5-17(16)14-18/h2-15H,26H2,1H3,(H,27,30)(H,28,29)
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InChIKey
HOLYWGUNGJZIDQ-UHFFFAOYSA-N
Physicochemical Property
logP
4.8262
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
93.45
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 155559698
ChEMBL ID
CHEMBL4564037
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 = 8210 nM
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