General Information of the Compound
Compound ID
CP0401032
Compound Name
5-[(2-fluorophenyl)methoxy]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxochromene-2-carboxamide
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Structure
Formula
C28H23FN2O5
Molecular Weight
486.499
Canonical SMILES
COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccccc5F)cccc4o3)c2c1
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InChI
InChI=1S/C28H23FN2O5/c1-34-19-9-10-22-20(13-19)17(15-31-22)11-12-30-28(33)26-14-23(32)27-24(7-4-8-25(27)36-26)35-16-18-5-2-3-6-21(18)29/h2-10,13-15,31H,11-12,16H2,1H3,(H,30,33)
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InChIKey
IPGDJFIGRFRZRW-UHFFFAOYSA-N
Physicochemical Property
logP
4.9735
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
93.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
36

"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: 134149485
ChEMBL ID
CHEMBL3937333
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
EC50 = 550 nM
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