Details of the Drug

General Information of Drug (ID: DMGPI0C)

Drug Name

2-Pyrrolidin-1-yl-benzo[h]chromen-4-one

Synonyms

K 12344; BRN 0412624; 4H-Naphtho(1,2-b)pyran-4-one, 2-(1-pyrrolidinyl)-; CHEMBL179914; 2-(1-Pyrrolidinyl)-4H-naphtho(1,2-b)pyran-4-one; 2-(N-Pirrolidil)-4-oxo-4H-nafto(1,2-b)pirano [Italian]; 61035-04-9; 2-Pyrrolidin-1-yl-benzo[h]chromen-4-one; AC1MIJ0D; 2-(N-Pirrolidil)-4-oxo-4H-nafto(1,2-b)pirano; SCHEMBL3535232; DTXSID00209910; BDBM50159631; 2-pyrrolidin-1-ylbenzo[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)

265.31

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C17H15NO2
IUPAC Name: 2-pyrrolidin-1-ylbenzo[h]chromen-4-one
Canonical SMILES: C1CCN(C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI: InChI=1S/C17H15NO2/c19-15-11-16(18-9-3-4-10-18)20-17-13-6-2-1-5-12(13)7-8-14(15)17/h1-2,5-8,11H,3-4,9-10H2
InChIKey: CYNBNMZZLAYOIM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3045696
CAS Number: 61035-04-9
TTD ID: D0V8VY

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.