Details of the Drug

General Information of Drug (ID: DMQAG1B)

Drug Name
6-tert-Butyl-2-morpholin-4-yl-4H-thiopyran-4-one
Synonyms CHEMBL224827; 6-tert-Butyl-2-morpholin-4-yl-4H-thiopyran-4-one
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) 253.36
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H19NO2S
IUPAC Name
2-tert-butyl-6-morpholin-4-ylthiopyran-4-one
Canonical SMILES
CC(C)(C)C1=CC(=O)C=C(S1)N2CCOCC2
InChI
InChI=1S/C13H19NO2S/c1-13(2,3)11-8-10(15)9-12(17-11)14-4-6-16-7-5-14/h8-9H,4-7H2,1-3H3
InChIKey
HCEFXOMYHGQVRM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16204165
ChEBI ID
CHEMBL224827
TTD ID
D09YAL
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 Pyranone, thiopyranone, and pyridone inhibitors of phosphatidylinositol 3-kinase related kinases. Structure-activity relationships for DNA-dependen... J Med Chem. 2007 Apr 19;50(8):1958-72.