General Information of the Compound
Compound ID
CP0201944
Compound Name
N-(3,4-dimethoxyphenyl)-2-[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenoxy]acetamide
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Structure
Formula
C26H25NO6
Molecular Weight
447.487
Canonical SMILES
COc1cccc(\C=C\C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)c1
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InChI
InChI=1S/C26H25NO6/c1-30-22-6-4-5-18(15-22)7-13-23(28)19-8-11-21(12-9-19)33-17-26(29)27-20-10-14-24(31-2)25(16-20)32-3/h4-16H,17H2,1-3H3,(H,27,29)/b13-7+
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InChIKey
RNRVTSXHRJZLKK-NTUHNPAUSA-N
Physicochemical Property
logP
4.626
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
83.09
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 145986566
ChEMBL ID
CHEMBL4289201
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
EC50 = 1390 nM
   TI
   LI
   LO
   TS
CL000839 MDCK2/BCRP Canis lupus familiaris (Dog)  1
1
IC50 = 3580 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
GI50 = 33200 nM
   TI
   LI
   LO
   TS