Details of the Drug

General Information of Drug (ID: DMKGTRF)

Drug Name
6-(4-fluorostyryl)-2-morpholino-4H-chromen-4-one
Synonyms CHEMBL426654
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) 351.4
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H18FNO3
IUPAC Name
6-[(E)-2-(4-fluorophenyl)ethenyl]-2-morpholin-4-ylchromen-4-one
Canonical SMILES
C1COCCN1C2=CC(=O)C3=C(O2)C=CC(=C3)/C=C/C4=CC=C(C=C4)F
InChI
InChI=1S/C21H18FNO3/c22-17-6-3-15(4-7-17)1-2-16-5-8-20-18(13-16)19(24)14-21(26-20)23-9-11-25-12-10-23/h1-8,13-14H,9-12H2/b2-1+
InChIKey
MGIIGLFUKQWDHF-OWOJBTEDSA-N
Cross-matching ID
PubChem CID
11717289
TTD ID
D0I3IO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA-dependent protein kinase catalytic (PRKDC) TTK3PY9 PRKDC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of potent chromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) using a small-molecule library approach. J Med Chem. 2005 Dec 1;48(24):7829-46.