Details of the Drug

General Information of Drug (ID: DMFXG2E)

Drug Name

2-thiomorpholino-4H-benzo[h]chromen-4-one

Synonyms

CHEMBL360038; 2-thiomorpholino-4H-benzo[h]chromen-4-one; SCHEMBL3537842; BDBM50159639

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)

3.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H15NO2S
IUPAC Name: 2-thiomorpholin-4-ylbenzo[h]chromen-4-one
Canonical SMILES: C1CSCCN1C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI: InChI=1S/C17H15NO2S/c19-15-11-16(18-7-9-21-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChIKey: IIWOVJPSKUAWDA-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.