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]
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
ChEBI ID
CHEMBL179914
CAS Number
61035-04-9
TTD ID
D0V8VY
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.