General Information of the Compound
Compound ID
CP0448600
Compound Name
4,5-Dimethoxy-10H-anthracen-9-one
    Show/Hide
Synonyms
4,5-Dimethoxy-10H-anthracen-9-one
4,5-Dimethoxyanthracen-9(10H)-one
4,5-dimethoxy-10H-anthracen-9-one
76403-03-7
9(10H)-Anthracenone, 4,5-dimethoxy-
AC1NRZIP
BDBM50060856
CHEMBL125822
CTK2G0639
DTXSID90416070
ZINC2540909
    Show/Hide
Structure
Formula
C16H14O3
Molecular Weight
254.285
Canonical SMILES
COc1cccc2C(=O)c3cccc(OC)c3Cc12
    Show/Hide
InChI
InChI=1S/C16H14O3/c1-18-14-7-3-5-10-12(14)9-13-11(16(10)17)6-4-8-15(13)19-2/h3-8H,9H2,1-2H3
    Show/Hide
InChIKey
YNXDXUPTUFLKRN-UHFFFAOYSA-N
Physicochemical Property
logP
2.839
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
19

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 5325945
ChEMBL ID
CHEMBL125822
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: PT00205, 5-lipoxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 8000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4,5-Dimethoxy-10H-anthracen-9-one )
Drug Name 4,5-Dimethoxy-10H-anthracen-9-one
Target(s)
Arachidonate 5-lipoxygenase (5-LOX)
 Target Info 
Inhibitor