Details of the Drug

General Information of Drug (ID: DMVN38H)

Drug Name

2-morpholin-4-yl-8-phenoxathiin-4-ylchromen-4-one

Synonyms

CHEMBL197551; 2-morpholin-4-yl-8-phenoxathiin-4-ylchromen-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)

429.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C25H19NO4S
IUPAC Name: 2-morpholin-4-yl-8-phenoxathiin-4-ylchromen-4-one
Canonical SMILES: C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=C5C(=CC=C4)SC6=CC=CC=C6O5
InChI: InChI=1S/C25H19NO4S/c27-19-15-23(26-11-13-28-14-12-26)30-24-16(5-3-7-18(19)24)17-6-4-10-22-25(17)29-20-8-1-2-9-21(20)31-22/h1-10,15H,11-14H2
InChIKey: IAMQVMPIHMBYSY-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	Discovery of potent chromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) using a small-molecule library approach. J Med Chem. 2005 Dec 1;48(24):7829-46.