Details of the Drug

General Information of Drug (ID: DMSKNBA)

Drug Name

2-Thiomorpholin-4-yl-pyrido[1,2-a]pyrimidin-4-one

Synonyms

CHEMBL179168; 2-Thiomorpholin-4-yl-pyrido[1,2-a]pyrimidin-4-one; SCHEMBL3540143

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)

297.4

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H15N3OS
IUPAC Name: 2-thiomorpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one
Canonical SMILES: C1CSCCN1C2=CC(=O)N3C=CC4=CC=CC=C4C3=N2
InChI: InChI=1S/C16H15N3OS/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2
InChIKey: LGFZVFQIQUWUBJ-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	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.