General Information of the Compound
Compound ID
CP0544150
Compound Name
9-hydroxy-5-[2-(3-methoxyphenyl)ethyl]indeno[1,2-b]indol-10-one
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Formula
C24H19NO3
Molecular Weight
369.42
Canonical SMILES
COc1cccc(CCn2c3-c4ccccc4C(=O)c3c3c(O)cccc23)c1
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InChI
InChI=1S/C24H19NO3/c1-28-16-7-4-6-15(14-16)12-13-25-19-10-5-11-20(26)21(19)22-23(25)17-8-2-3-9-18(17)24(22)27/h2-11,14,26H,12-13H2,1H3
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InChIKey
YCDWMFFYKRLDQW-UHFFFAOYSA-N
Physicochemical Property
logP
4.8096
Rotatable Bonds
4
Heavy Atom Count
28
Polar Areas
51.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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
CHEMBL4875810
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)  4
1
IC50 = 732 nM
   TI
   LI
   LO
   TS
2
Ki = 188 nM
   TI
   LI
   LO
   TS
3
Ki = 250 nM
   TI
   LI
   LO
   TS
4
Ki = 294 nM
   TI
   LI
   LO
   TS