General Information of the Compound
Compound ID
CP0550893
Compound Name
4-Imidazol-1-ylmethylxanthen-9-one
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Synonyms
4-Imidazol-1-ylmethylxanthen-9-one
CHEMBL1083971
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Structure
Formula
C17H12N2O2
Molecular Weight
276.295
Canonical SMILES
O=c1c2ccccc2oc2c(Cn3ccnc3)cccc12
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InChI
InChI=1S/C17H12N2O2/c20-16-13-5-1-2-7-15(13)21-17-12(4-3-6-14(16)17)10-19-9-8-18-11-19/h1-9,11H,10H2
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InChIKey
SWNOXHJBMDOXFE-UHFFFAOYSA-N
Physicochemical Property
logP
3.191
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
48.03
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 46867542
SID: 99306648
ChEMBL ID
CHEMBL1083971
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: PT03119, Cytochrome P450 11B1, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 15.1 nM
   TI
   LI
   LO
   TS
Protein ID: PT03120, Cytochrome P450 11B2, mitochondrial
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000170 V79MZ Cricetulus griseus (Chinese hamster)  1
1
IC50 = 43.7 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-Imidazol-1-ylmethylxanthen-9-one )
Drug Name 4-Imidazol-1-ylmethylxanthen-9-one
Target(s)
Aromatase (CYP19A1)
Inhibitor