Details of the Drug

General Information of Drug (ID: DME5WZQ)

Drug Name
7-methoxy-2-p-tolyl-4H-chromen-4-one
Synonyms
CHEMBL17052; 7-methoxy-2-(4-methylphenyl)chromen-4-one; 7-methoxy-2-(4-methylphenyl)-4H-chromen-4-one; 108980-49-0; 7-methoxy-2-p-tolyl-4H-chromen-4-one; AC1LIGD7; MolPort-000-450-862; ZINC522064; STK893155; BDBM50310185; 7-Methoxy-2-p-tolyl-chromen-4-one; AKOS002182021; MCULE-3043616847; NCGC00318207-01; 7-methoxy-2-(p-tolyl)-4H-chromen-4-one; ST50070846; VU0510077-1; AB01311569-01; 2-(4-Methylphenyl)-7-methoxy-4H-1-benzopyran-4-one
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) 266.29
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H14O3
IUPAC Name
7-methoxy-2-(4-methylphenyl)chromen-4-one
Canonical SMILES
CC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3)OC
InChI
InChI=1S/C17H14O3/c1-11-3-5-12(6-4-11)16-10-15(18)14-8-7-13(19-2)9-17(14)20-16/h3-10H,1-2H3
InChIKey
OBNQAKAHHNLJHT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
930709
ChEBI ID
CHEMBL17052
TTD ID
D0ZI0S
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]
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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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A new series of flavones, thioflavones, and flavanones as selective monoamine oxidase-B inhibitors. Bioorg Med Chem. 2010 Feb;18(3):1273-9.