Details of the Drug

General Information of Drug (ID: DMNKHOI)

Drug Name
2-Morpholin-4-yl-8-phenylethynyl-chromen-4-one
Synonyms 2-morpholino-8-(2-phenylethynyl)-4H-chromen-4-one
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 331.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H17NO3
IUPAC Name
2-morpholin-4-yl-8-(2-phenylethynyl)chromen-4-one
Canonical SMILES
C1COCCN1C2=CC(=O)C3=CC=CC(=C3O2)C#CC4=CC=CC=C4
InChI
InChI=1S/C21H17NO3/c23-19-15-20(22-11-13-24-14-12-22)25-21-17(7-4-8-18(19)21)10-9-16-5-2-1-3-6-16/h1-8,15H,11-14H2
InChIKey
FVCZHPDXMMYSDW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10359339
TTD ID
D0W3RR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Phosphodiesterase 2A (PDE2A) TTJGW1Z PDE2A_HUMAN Inhibitor [2]
Phosphodiesterase 3A (PDE3A) TT06AWU PDE3A_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
Phosphodiesterase 3A (PDE3A) DTT PDE3A 3.33E-01 1.35E-02 0.14
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Analysis of anti-PDE3 activity of 2-morpholinochromone derivatives reveals multiple mechanisms of anti-platelet activity. Bioorg Med Chem Lett. 2006 Feb 15;16(4):969-73.
2 PDE2 inhibition by the PI3 kinase inhibitor LY294002 and analogues. Bioorg Med Chem Lett. 2004 Jun 7;14(11):2847-51.