General Information of the Compound
Compound ID
CP0249938
Compound Name
6-morpholin-4-yl-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
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Structure
Formula
C26H24N4O4
Molecular Weight
456.502
Canonical SMILES
Cc1cc2n(C)c(=O)n(C)c2cc1N1C(=O)c2cccc3c(ccc(C1=O)c23)N1CCOCC1
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InChI
InChI=1S/C26H24N4O4/c1-15-13-21-22(28(3)26(33)27(21)2)14-20(15)30-24(31)17-6-4-5-16-19(29-9-11-34-12-10-29)8-7-18(23(16)17)25(30)32/h4-8,13-14H,9-12H2,1-3H3
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InChIKey
AMEZIZUFNQNCRU-UHFFFAOYSA-N
Physicochemical Property
logP
2.97582
Rotatable Bonds
2
Heavy Atom Count
34
Polar Areas
76.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 130471785
ChEMBL ID
CHEMBL4067968
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: PT02593, Bromodomain-containing protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
IC50 = 613 nM
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