Details of the Drug

General Information of Drug (ID: DM3ZWNI)

Drug Name
2-Morpholin-4-yl-benzo[h]chromene-4-thione
Synonyms CHEMBL176233; 2-Morpholin-4-yl-benzo[h]chromene-4-thione; SCHEMBL13346492
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) 3.4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H15NO2S
IUPAC Name
2-morpholin-4-ylbenzo[h]chromene-4-thione
Canonical SMILES
C1COCCN1C2=CC(=S)C3=C(O2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C17H15NO2S/c21-15-11-16(18-7-9-19-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChIKey
VNZKDSHSVFSENH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11426483
ChEBI ID
CHEMBL176233
TTD ID
D0W3QB
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 Selective benzopyranone and pyrimido[2,1-a]isoquinolin-4-one inhibitors of DNA-dependent protein kinase: synthesis, structure-activity studies, and... J Med Chem. 2005 Jan 27;48(2):569-85.