Details of the Drug

General Information of Drug (ID: DMGQX1I)

Drug Name
2-(piperidin-1-yl)-4H-benzo[h]chromen-4-one
Synonyms
K 12212; BRN 0415699; 4H-Naphtho(1,2-b)pyran-4-one, 2-(1-piperidinyl)-; CHEMBL367468; 2-(1-Piperidinyl)-4H-naphtho(1,2-b)pyran-4-one; 2-(N-Piperidil)-4-oxo-4H-nafto(1,2-b)pirano [Italian]; 61035-05-0; AC1MIJ0F; 2-(piperidin-1-yl)-4H-benzo[h]chromen-4-one; 2-(N-Piperidil)-4-oxo-4H-nafto(1,2-b)pirano; SCHEMBL3538224; DTXSID60209911; BDBM50159645; 2-piperidin-1-ylbenzo[h]chromen-4-one; LS-95581
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) 279.3
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H17NO2
IUPAC Name
2-piperidin-1-ylbenzo[h]chromen-4-one
Canonical SMILES
C1CCN(CC1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C18H17NO2/c20-16-12-17(19-10-4-1-5-11-19)21-18-14-7-3-2-6-13(14)8-9-15(16)18/h2-3,6-9,12H,1,4-5,10-11H2
InChIKey
MAIHLQWUOLIOEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3045697
ChEBI ID
CHEMBL367468
CAS Number
61035-05-0
TTD ID
D0B9EZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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 Discovery of potent chromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) using a small-molecule library approach. J Med Chem. 2005 Dec 1;48(24):7829-46.