General Information of the Compound
Compound ID
CP0334411
Compound Name
3-arylquinazolinone, 1aak
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Structure
Formula
C15H12N2O4
Molecular Weight
284.271
Canonical SMILES
COc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
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InChI
InChI=1S/C15H12N2O4/c1-21-13-7-11(19)6-12-14(13)15(20)17(8-16-12)9-2-4-10(18)5-3-9/h2-8,18-19H,1H3
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InChIKey
VHZMSDGAAMARIU-UHFFFAOYSA-N
Physicochemical Property
logP
1.8055
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
84.58
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
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: 10356502
SID: 15369195
ChEMBL ID
CHEMBL426115
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)  1
1
EC50 = 8506 nM
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