General Information of the Compound
Compound ID
CP0309135
Compound Name
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-morpholin-4-ylprop-2-en-1-one
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Structure
Formula
C24H27NO5
Molecular Weight
409.482
Canonical SMILES
COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)N2CCOCC2)cc1
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InChI
InChI=1S/C24H27NO5/c1-27-20-8-5-18(6-9-20)4-7-19-16-21(28-2)17-23(29-3)22(19)10-11-24(26)25-12-14-30-15-13-25/h4-11,16-17H,12-15H2,1-3H3/b7-4+,11-10+
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InChIKey
AEHFELLNMGPWMT-QPABKMLOSA-N
Physicochemical Property
logP
3.7548
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
57.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
30

"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: 71652685
ChEMBL ID
CHEMBL2333738
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: PT01062, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 850 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 3310 nM
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   LI
   LO
   TS