Details of the Drug

General Information of Drug (ID: DMFXG2E)

Drug Name
2-thiomorpholino-4H-benzo[h]chromen-4-one
Synonyms CHEMBL360038; 2-thiomorpholino-4H-benzo[h]chromen-4-one; SCHEMBL3537842; BDBM50159639
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) 297.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H15NO2S
IUPAC Name
2-thiomorpholin-4-ylbenzo[h]chromen-4-one
Canonical SMILES
C1CSCCN1C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C17H15NO2S/c19-15-11-16(18-7-9-21-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChIKey
IIWOVJPSKUAWDA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11174002
ChEBI ID
CHEMBL360038
TTD ID
D0AG8B
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.