General Information of the Compound
Compound ID
CP0072300
Compound Name
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dimethoxybenzamide
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Structure
Formula
C24H22N2O6
Molecular Weight
434.448
Canonical SMILES
COc1cc(OC)cc(c1)C(=O)Nc1ccc2oc(nc2c1)-c1ccc(OC)c(OC)c1
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InChI
InChI=1S/C24H22N2O6/c1-28-17-9-15(10-18(13-17)29-2)23(27)25-16-6-8-20-19(12-16)26-24(32-20)14-5-7-21(30-3)22(11-14)31-4/h5-13H,1-4H3,(H,25,27)
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InChIKey
FXXJEARPECYZCK-UHFFFAOYSA-N
Physicochemical Property
logP
4.7815
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
92.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 17128446
ChEMBL ID
CHEMBL4210463
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: PT00901, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000012 Sf21 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 440 nM
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