General Information of the Compound
Compound ID
CP0569181
Compound Name
N,N-diethyl-6,6-dimethyl-7,10,11-trioxonaphtho[1,2-g][1]benzofuran-1-carboxamide
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Structure
Formula
C23H21NO5
Molecular Weight
391.423
Canonical SMILES
CCN(CC)C(=O)c1coc-2c1C(=O)C(=O)c1c-2ccc2c1C=CC(=O)C2(C)C
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InChI
InChI=1S/C23H21NO5/c1-5-24(6-2)22(28)14-11-29-21-13-7-9-15-12(8-10-16(25)23(15,3)4)17(13)19(26)20(27)18(14)21/h7-11H,5-6H2,1-4H3
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InChIKey
JGZOYQYOLGUNDA-UHFFFAOYSA-N
Physicochemical Property
logP
3.6811
Rotatable Bonds
3
Heavy Atom Count
29
Polar Areas
84.66
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 168270456
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3270 nM
Protein ID: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9540 nM