Details of the Drug

General Information of Drug (ID: DMMBH9N)

Drug Name

8-(1H-indol-5-yl)-2-morpholin-4-ylchromen-4-one

Synonyms

CHEMBL200567; 8-(1H-indol-5-yl)-2-morpholin-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)

346.4

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C21H18N2O3
IUPAC Name: 8-(1H-indol-5-yl)-2-morpholin-4-ylchromen-4-one
Canonical SMILES: C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC5=C(C=C4)NC=C5
InChI: InChI=1S/C21H18N2O3/c24-19-13-20(23-8-10-25-11-9-23)26-21-16(2-1-3-17(19)21)14-4-5-18-15(12-14)6-7-22-18/h1-7,12-13,22H,8-11H2
InChIKey: LXMAOXUZAUDVCG-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.