General Information of the Compound
Compound ID
CP0141377
Compound Name
2,5,7-trihydroxy-3-(4-hydroxyphenyl)-3,4-dihydroquinazolin-4-one
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Structure
Formula
C14H10N2O5
Molecular Weight
286.243
Canonical SMILES
Oc1ccc(cc1)-n1c(=O)[nH]c2cc(O)cc(O)c2c1=O
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InChI
InChI=1S/C14H10N2O5/c17-8-3-1-7(2-4-8)16-13(20)12-10(15-14(16)21)5-9(18)6-11(12)19/h1-6,17-19H,(H,15,21)
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InChIKey
CHNGSGJYDXNOLK-UHFFFAOYSA-N
Physicochemical Property
logP
0.7958
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
115.55
Hydrogen Bond Donor Count
4
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: 11694886
SID: 16799340
ChEMBL ID
CHEMBL206773
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 = 1313 nM
   TI
   LI
   LO
   TS
2
EC50 = 9268 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9379 nM