General Information of the Compound
Compound ID
CP0488450
Compound Name
4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6H-indeno[1,2-b]indole-9,10-dione
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Structure
Formula
C23H25NO3
Molecular Weight
363.457
Canonical SMILES
CC(C)n1c2CCCC(=O)c2c2C(=O)c3cccc(OCC=C(C)C)c3-c12
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InChI
InChI=1S/C23H25NO3/c1-13(2)11-12-27-18-10-5-7-15-19(18)22-21(23(15)26)20-16(24(22)14(3)4)8-6-9-17(20)25/h5,7,10-11,14H,6,8-9,12H2,1-4H3
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InChIKey
IGWUYWFNHIJBBD-UHFFFAOYSA-N
Physicochemical Property
logP
5.1444
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
48.3
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 101913605
ChEMBL ID
CHEMBL3353420
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 = 1600 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IG50 = 31000 nM
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