Details of the Drug

General Information of Drug (ID: DMCY4EP)

Drug Name

2-morpholin-4-yl-8-thiophen-3-ylchromen-4-one

Synonyms

CHEMBL360183; 503468-85-7; 2-morpholin-4-yl-8-thiophen-3-ylchromen-4-one; 2-morpholin-4-yl-8-thiophen-3-yl-chromen-4-one; CTK1G6920; DTXSID30469641; BDBM50156502; AKOS030552941; 4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-(3-thienyl)-

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)

313.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C17H15NO3S
IUPAC Name: 2-morpholin-4-yl-8-thiophen-3-ylchromen-4-one
Canonical SMILES: C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CSC=C4
InChI: InChI=1S/C17H15NO3S/c19-15-10-16(18-5-7-20-8-6-18)21-17-13(2-1-3-14(15)17)12-4-9-22-11-12/h1-4,9-11H,5-8H2
InChIKey: MHMBRJOWOVNUNC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11623802
CAS Number: 503468-85-7
TTD ID: D0I1LR

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)

MIA Detail

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.