General Information of the Compound
Compound ID
CP0130369
Compound Name
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-(2-methylpropyl)prop-2-enamide
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Structure
Formula
C24H29NO4
Molecular Weight
395.499
Canonical SMILES
COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)NCC(C)C)cc1
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InChI
InChI=1S/C24H29NO4/c1-17(2)16-25-24(26)13-12-22-19(14-21(28-4)15-23(22)29-5)9-6-18-7-10-20(27-3)11-8-18/h6-15,17H,16H2,1-5H3,(H,25,26)/b9-6+,13-12+
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InChIKey
JVYPRVCGLVRVIB-UXKPLKHMSA-N
Physicochemical Property
logP
4.6682
Rotatable Bonds
9
Heavy Atom Count
29
Polar Areas
56.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
29

"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: 71652200
ChEMBL ID
CHEMBL2333747
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 = 6120 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 = 10440 nM
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CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 5290 nM
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