General Information of the Compound
Compound ID
CP0557863
Compound Name
7-methyl-3-[2-[[7-methyl-9,10-dioxo-5-(2-phenylethyl)-7,8-dihydro-6H-indeno[1,2-b]indol-3-yl]oxy]ethoxy]-5-(2-phenylethyl)-7,8-dihydro-6H-indeno[1,2-b]indole-9,10-dione
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Formula
C50H44N2O6
Molecular Weight
768.91
Canonical SMILES
CC1Cc2c(c3C(=O)c4ccc(OCCOc5ccc6C(=O)c7c8c(CC(C)CC8=O)n(CCc8ccccc8)c7-c6c5)cc4-c3n2CCc2ccccc2)C(=O)C1
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InChI
InChI=1S/C50H44N2O6/c1-29-23-39-43(41(53)25-29)45-47(51(39)19-17-31-9-5-3-6-10-31)37-27-33(13-15-35(37)49(45)55)57-21-22-58-34-14-16-36-38(28-34)48-46(50(36)56)44-40(24-30(2)26-42(44)54)52(48)20-18-32-11-7-4-8-12-32/h3-16,27-30H,17-26H2,1-2H3
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InChIKey
OSMGMJWMSPTWKI-UHFFFAOYSA-N
Physicochemical Property
logP
9.1856
Rotatable Bonds
11
Heavy Atom Count
58
Polar Areas
96.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
58

"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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ChEMBL ID
CHEMBL4877459
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 = 319 nM
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