Details of the Drug

General Information of Drug (ID: DMGXMZL)

Drug Name

6-isopropyl-2-morpholin-4-yl-4H-thiopyran-4-one

Synonyms

CHEMBL222929; 6-isopropyl-2-morpholin-4-yl-4H-thiopyran-4-one

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

239.34

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H17NO2S
IUPAC Name: 2-morpholin-4-yl-6-propan-2-ylthiopyran-4-one
Canonical SMILES: CC(C)C1=CC(=O)C=C(S1)N2CCOCC2
InChI: InChI=1S/C12H17NO2S/c1-9(2)11-7-10(14)8-12(16-11)13-3-5-15-6-4-13/h7-9H,3-6H2,1-2H3
InChIKey: AWDQFPIPWUUVQD-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]

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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.