General Information of the Compound
Compound ID
CP0143286
Compound Name
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-propan-2-ylprop-2-enamide
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Structure
Formula
C23H27NO4
Molecular Weight
381.472
Canonical SMILES
COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)NC(C)C)cc1
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InChI
InChI=1S/C23H27NO4/c1-16(2)24-23(25)13-12-21-18(14-20(27-4)15-22(21)28-5)9-6-17-7-10-19(26-3)11-8-17/h6-16H,1-5H3,(H,24,25)/b9-6+,13-12+
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InChIKey
RFYXXAAUMNFXQX-UXKPLKHMSA-N
Physicochemical Property
logP
4.4206
Rotatable Bonds
8
Heavy Atom Count
28
Polar Areas
56.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 71495988
SID: 163477006
ChEMBL ID
CHEMBL2333745
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 = 720 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 = 2560 nM
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