General Information of the Compound
Compound ID
CP0155915
Compound Name
(E)-N-cyclohexyl-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enamide
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Structure
Formula
C26H31NO4
Molecular Weight
421.537
Canonical SMILES
COc1ccc(\C=C\c2cc(OC)cc(OC)c2\C=C\C(=O)NC2CCCCC2)cc1
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InChI
InChI=1S/C26H31NO4/c1-29-22-13-10-19(11-14-22)9-12-20-17-23(30-2)18-25(31-3)24(20)15-16-26(28)27-21-7-5-4-6-8-21/h9-18,21H,4-8H2,1-3H3,(H,27,28)/b12-9+,16-15+
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InChIKey
JSAKVNVQUTZKNO-JDHQLRNLSA-N
Physicochemical Property
logP
5.3449
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
56.79
Hydrogen Bond Donor Count
1
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: 71495781
SID: 163476705
ChEMBL ID
CHEMBL2333750
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 = 1980 nM
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