General Information of the Compound
Compound ID
CP0372605
Compound Name
(E)-1-[4-amino-3-(3,4-dimethoxyphenyl)phenyl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
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Structure
Formula
C25H25NO5
Molecular Weight
419.477
Canonical SMILES
COc1ccc(\C=C\C(=O)c2ccc(N)c(c2)-c2ccc(OC)c(OC)c2)c(OC)c1
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InChI
InChI=1S/C25H25NO5/c1-28-19-9-5-16(24(15-19)30-3)7-11-22(27)18-6-10-21(26)20(13-18)17-8-12-23(29-2)25(14-17)31-4/h5-15H,26H2,1-4H3/b11-7+
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InChIKey
UMLCDOGGQYLZNQ-YRNVUSSQSA-N
Physicochemical Property
logP
4.8663
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
80.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 57394474
SID: 136954898
ChEMBL ID
CHEMBL1950383
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: PT02635, Transcription factor p65
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 1700 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
IC50 = 9300 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 6490 nM
   TI
   LI
   LO
   TS