General Information of the Compound
Compound ID
CP0167085
Compound Name
3-arylquinazolinone, 1aas
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Structure
Formula
C17H14N2O3
Molecular Weight
294.31
Canonical SMILES
CC(=C)c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
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InChI
InChI=1S/C17H14N2O3/c1-10(2)14-7-13(21)8-15-16(14)17(22)19(9-18-15)11-3-5-12(20)6-4-11/h3-9,20-21H,1H2,2H3
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InChIKey
HXWYZGZFDYRCBN-UHFFFAOYSA-N
Physicochemical Property
logP
2.83
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
75.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 11637913
SID: 16741135
ChEMBL ID
CHEMBL382698
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: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  2
1
EC50 = 729 nM
   TI
   LI
   LO
   TS
2
EC50 = 4261 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2302 nM