Details of the Drug

General Information of Drug (ID: DMA8SHN)

Drug Name

4-Thiomorpholin-4-yl-benzo[g]chromen-2-one

Synonyms

CHEMBL179640; 4-Thiomorpholin-4-yl-benzo[g]chromen-2-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)

297.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H15NO2S
IUPAC Name: 4-thiomorpholin-4-ylbenzo[g]chromen-2-one
Canonical SMILES: C1CSCCN1C2=CC(=O)OC3=CC4=CC=CC=C4C=C23
InChI: InChI=1S/C17H15NO2S/c19-17-11-15(18-5-7-21-8-6-18)14-9-12-3-1-2-4-13(12)10-16(14)20-17/h1-4,9-11H,5-8H2
InChIKey: UYBNTAODFKOXIU-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.