Details of the Drug

General Information of Drug (ID: DMC8IEM)

Drug Name

2-[1,4]Oxazepan-4-yl-benzo[h]chromen-4-one

Synonyms

CHEMBL367141; 2-[1,4]Oxazepan-4-yl-benzo[h]chromen-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)

295.3

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C18H17NO3
IUPAC Name: 2-(1,4-oxazepan-4-yl)benzo[h]chromen-4-one
Canonical SMILES: C1CN(CCOC1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI: InChI=1S/C18H17NO3/c20-16-12-17(19-8-3-10-21-11-9-19)22-18-14-5-2-1-4-13(14)6-7-15(16)18/h1-2,4-7,12H,3,8-11H2
InChIKey: NVGTWFCMXLHRJF-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.