Details of the Drug

General Information of Drug (ID: DM46J2H)

Drug Name
7-hydroxy-3-(4-hydroxyphenyl)-3H-quinazolin-4-one
Synonyms 3-arylquinazolinone, 1as; CHEMBL203370; SCHEMBL1795123; BDBM19927; AKOS002674620
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 254.24
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C14H10N2O3
IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)quinazolin-4-one
Canonical SMILES
C1=CC(=CC=C1N2C=NC3=C(C2=O)C=CC(=C3)O)O
InChI
InChI=1S/C14H10N2O3/c17-10-3-1-9(2-4-10)16-8-15-13-7-11(18)5-6-12(13)14(16)19/h1-8,17-18H
InChIKey
NECCEJFVHJYYDA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11579721
TTD ID
D01CYI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Estrogen receptor beta (ESR2) DTT ESR2 2.09E-01 -0.06 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and characterization of 3-arylquinazolinone and 3-arylquinazolinethione derivatives as selective estrogen receptor beta modulators. J Med Chem. 2006 Apr 20;49(8):2440-55.