General Information of the Compound
Compound ID
CP0259374
Compound Name
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N,N-dipropylprop-2-enamide
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Structure
Formula
C26H33NO4
Molecular Weight
423.553
Canonical SMILES
CCCN(CCC)C(=O)\C=C\c1c(OC)cc(OC)cc1\C=C\c1ccc(OC)cc1
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InChI
InChI=1S/C26H33NO4/c1-6-16-27(17-7-2)26(28)15-14-24-21(18-23(30-4)19-25(24)31-5)11-8-20-9-12-22(29-3)13-10-20/h8-15,18-19H,6-7,16-17H2,1-5H3/b11-8+,15-14+
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InChIKey
WALKEHMKBYERLO-IIXCLMFLSA-N
Physicochemical Property
logP
5.5446
Rotatable Bonds
11
Heavy Atom Count
31
Polar Areas
48
Hydrogen Bond Donor Count
0
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: 71495992
SID: 163477010
ChEMBL ID
CHEMBL2334129
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 = 3880 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000038 B16-F10 Mus musculus (Mouse)  1
1
IC50 = 5980 nM
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CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 2000 nM
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