General Information of the Compound
Compound ID
CP0211448
Compound Name
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N,N-dihexylprop-2-enamide
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Structure
Formula
C32H45NO4
Molecular Weight
507.715
Canonical SMILES
CCCCCCN(CCCCCC)C(=O)\C=C\c1c(OC)cc(OC)cc1\C=C\c1ccc(OC)cc1
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InChI
InChI=1S/C32H45NO4/c1-6-8-10-12-22-33(23-13-11-9-7-2)32(34)21-20-30-27(24-29(36-4)25-31(30)37-5)17-14-26-15-18-28(35-3)19-16-26/h14-21,24-25H,6-13,22-23H2,1-5H3/b17-14+,21-20+
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InChIKey
LQJZREHSTLSKHX-LXBJNYIASA-N
Physicochemical Property
logP
7.8852
Rotatable Bonds
17
Heavy Atom Count
37
Polar Areas
48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
37

"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: 71652367
ChEMBL ID
CHEMBL2334133
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 = 3100 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 5340 nM
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