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

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.