General Information of the Compound
Compound ID
CP0348483
Compound Name
(E)-N,N-dibutyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
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Structure
Formula
C28H37NO4
Molecular Weight
451.607
Canonical SMILES
CCCCN(CCCC)C(=O)\C=C\c1c(OC)cc(OC)cc1\C=C\c1ccc(OC)cc1
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InChI
InChI=1S/C28H37NO4/c1-6-8-18-29(19-9-7-2)28(30)17-16-26-23(20-25(32-4)21-27(26)33-5)13-10-22-11-14-24(31-3)15-12-22/h10-17,20-21H,6-9,18-19H2,1-5H3/b13-10+,17-16+
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InChIKey
FDQJJGLILVSTRC-VTRAWOOYSA-N
Physicochemical Property
logP
6.3248
Rotatable Bonds
13
Heavy Atom Count
33
Polar Areas
48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
33

"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: 71495993
SID: 163477011
ChEMBL ID
CHEMBL2334130
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 = 4120 nM
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