General Information of the Compound
Compound ID
CP0432214
Compound Name
(E)-1-(1-methylindol-3-yl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
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Structure
Formula
C21H21NO4
Molecular Weight
351.402
Canonical SMILES
COc1cc(OC)c(\C=C\C(=O)c2cn(C)c3ccccc23)c(OC)c1
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InChI
InChI=1S/C21H21NO4/c1-22-13-17(15-7-5-6-8-18(15)22)19(23)10-9-16-20(25-3)11-14(24-2)12-21(16)26-4/h5-13H,1-4H3/b10-9+
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InChIKey
XGFROLXGZVPHIQ-MDZDMXLPSA-N
Physicochemical Property
logP
4.1002
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
49.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 54754510
SID: 131480649
ChEMBL ID
CHEMBL1834566
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 450 nM
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