Details of the Drug

General Information of Drug (ID: DM3ZWNI)

Drug Name

2-Morpholin-4-yl-benzo[h]chromene-4-thione

Synonyms

CHEMBL176233; 2-Morpholin-4-yl-benzo[h]chromene-4-thione; SCHEMBL13346492

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)

3.4

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C17H15NO2S
IUPAC Name: 2-morpholin-4-ylbenzo[h]chromene-4-thione
Canonical SMILES: C1COCCN1C2=CC(=S)C3=C(O2)C4=CC=CC=C4C=C3
InChI: InChI=1S/C17H15NO2S/c21-15-11-16(18-7-9-19-10-8-18)20-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChIKey: VNZKDSHSVFSENH-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.