General Information of the Compound
Compound ID
CP0447399
Compound Name
5-[(4-bromophenyl)methoxy]-4-oxo-N-[2-(5-propoxy-1H-indol-3-yl)ethyl]chromene-2-carboxamide
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Structure
Formula
C30H27BrN2O5
Molecular Weight
575.459
Canonical SMILES
CCCOc1ccc2[nH]cc(CCNC(=O)c3cc(=O)c4c(OCc5ccc(Br)cc5)cccc4o3)c2c1
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InChI
InChI=1S/C30H27BrN2O5/c1-2-14-36-22-10-11-24-23(15-22)20(17-33-24)12-13-32-30(35)28-16-25(34)29-26(4-3-5-27(29)38-28)37-18-19-6-8-21(31)9-7-19/h3-11,15-17,33H,2,12-14,18H2,1H3,(H,32,35)
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InChIKey
XELOPBHZLGUENJ-UHFFFAOYSA-N
Physicochemical Property
logP
6.3771
Rotatable Bonds
10
Heavy Atom Count
38
Polar Areas
93.56
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
38

"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: 134149834
ChEMBL ID
CHEMBL3967096
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 = 280 nM
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