Details of the Drug

General Information of Drug (ID: DM2VNLK)

Drug Name

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

Synonyms

CHEMBL222180; 3-(6-morpholino-4-oxo-4H-pyran-2-yl)benzoic acid; SCHEMBL13435565

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)

301.29

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C16H15NO5
IUPAC Name: 3-(6-morpholin-4-yl-4-oxopyran-2-yl)benzoic acid
Canonical SMILES: C1COCCN1C2=CC(=O)C=C(O2)C3=CC(=CC=C3)C(=O)O
InChI: InChI=1S/C16H15NO5/c18-13-9-14(11-2-1-3-12(8-11)16(19)20)22-15(10-13)17-4-6-21-7-5-17/h1-3,8-10H,4-7H2,(H,19,20)
InChIKey: DIBMCWVULMJJDM-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.