General Information of Drug (ID: DMATVZB)

Drug Name
2-morpholino-6-(thianthren-1-yl)-4H-chromen-4-one
Synonyms CHEMBL200824
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): 1 Molecular Weight (mw) 445.6
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H19NO3S2
IUPAC Name
2-morpholin-4-yl-6-thianthren-1-ylchromen-4-one
Canonical SMILES
C1COCCN1C2=CC(=O)C3=C(O2)C=CC(=C3)C4=C5C(=CC=C4)SC6=CC=CC=C6S5
InChI
InChI=1S/C25H19NO3S2/c27-19-15-24(26-10-12-28-13-11-26)29-20-9-8-16(14-18(19)20)17-4-3-7-23-25(17)31-22-6-2-1-5-21(22)30-23/h1-9,14-15H,10-13H2
InChIKey
NXGBJPCXFKHQKN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11583137
TTD ID
D00HXZ

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.