General Information of the Compound
Compound ID
CP0386610
Compound Name
10-[(2-hydroxy-4-methoxyphenyl)methylidene]anthracen-9-one
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Structure
Formula
C22H16O3
Molecular Weight
328.367
Canonical SMILES
COc1ccc(C=C2c3ccccc3C(=O)c3ccccc23)c(O)c1
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InChI
InChI=1S/C22H16O3/c1-25-15-11-10-14(21(23)13-15)12-20-16-6-2-4-8-18(16)22(24)19-9-5-3-7-17(19)20/h2-13,23H,1H3
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InChIKey
FWSIBDIGLDDXFD-UHFFFAOYSA-N
Physicochemical Property
logP
4.5341
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
25

"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: 10149838
SID: 15141948
ChEMBL ID
CHEMBL113332
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: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  2
1
IC50 = 100 nM
   TI
   LI
   LO
   TS
2
IC50 = 231.8 nM
   TI
   LI
   LO
   TS
CL000048 PC-3 Homo sapiens (Human)  1
1
IC50 < 10000 nM
   TI
   LI
   LO
   TS