Details of the Drug

General Information of Drug (ID: DMNYWAT)

Drug Name

2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one

Synonyms

CHEMBL436080; 652138-30-2; 2-(3-Fluoro-phenyl)-benzo[h]chromen-4-one; CTK1J8219; DTXSID70467020; BDBM50159673; 4H-Naphtho[1,2-b]pyran-4-one, 2-(3-fluorophenyl)-

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)

290.3

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H11FO2
IUPAC Name: 2-(3-fluorophenyl)benzo[h]chromen-4-one
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2OC(=CC3=O)C4=CC(=CC=C4)F
InChI: InChI=1S/C19H11FO2/c20-14-6-3-5-13(10-14)18-11-17(21)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11H
InChIKey: PJCRQJRMDLDKLR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11471812
CAS Number: 652138-30-2
TTD ID: D0KG0Z

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	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.