Details of the Drug

General Information of Drug (ID: DM2J63V)

Drug Name

3-(6-morpholino-4-oxo-4H-pyran-2-yl)benzonitrile

Synonyms

CHEMBL223034; 3-(6-morpholino-4-oxo-4H-pyran-2-yl)benzonitrile

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)

282.29

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C16H14N2O3
IUPAC Name: 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzonitrile
Canonical SMILES: C1COCCN1C2=CC(=O)C=C(O2)C3=CC=CC(=C3)C#N
InChI: InChI=1S/C16H14N2O3/c17-11-12-2-1-3-13(8-12)15-9-14(19)10-16(21-15)18-4-6-20-7-5-18/h1-3,8-10H,4-7H2
InChIKey: IBXUISQIAHYEGD-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.