General Information of the Compound
Compound ID
CP0411256
Compound Name
5-(3-phenylpropyl)-7,8-dihydro-6H-indeno[1,2-b]indole-9,10-dione
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Structure
Formula
C24H21NO2
Molecular Weight
355.437
Canonical SMILES
O=C1c2ccccc2-c2c1c1c(CCCC1=O)n2CCCc1ccccc1
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InChI
InChI=1S/C24H21NO2/c26-20-14-6-13-19-21(20)22-23(17-11-4-5-12-18(17)24(22)27)25(19)15-7-10-16-8-2-1-3-9-16/h1-5,8-9,11-12H,6-7,10,13-15H2
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InChIKey
JCCWMVJVFGZDBV-UHFFFAOYSA-N
Physicochemical Property
logP
4.8513
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
39.07
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 24204512
ChEMBL ID
CHEMBL1957193
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 = 790 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 > 100000 nM
   TI
   LI
   LO
   TS