Details of the Drug

General Information of Drug (ID: DM5L40C)

Drug Name
8-Nitro-6H,11H-indeno[1,2-c]isoquinolin-5-one
Synonyms
SCHEMBL4661629; CHEMBL370673; BDBM27510; SWBDUXDIPMGDNO-UHFFFAOYSA-N; indeno[1,2-c]isoquinolinone, 1b; ZINC13652894; 5,6-dihydro-5-oxo-8-nitro-indeno[1,2-c]isoquinoline; 8-Nitro-5,6-dihydro-11H-indeno[1,2-c]isoquinoline-5-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) 278.26
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H10N2O3
IUPAC Name
8-nitro-6,11-dihydroindeno[1,2-c]isoquinolin-5-one
Canonical SMILES
C1C2=C(C=C(C=C2)[N+](=O)[O-])C3=C1C4=CC=CC=C4C(=O)N3
InChI
InChI=1S/C16H10N2O3/c19-16-12-4-2-1-3-11(12)14-7-9-5-6-10(18(20)21)8-13(9)15(14)17-16/h1-6,8H,7H2,(H,17,19)
InChIKey
SWBDUXDIPMGDNO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25190929
TTD ID
D0E0QT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase 1 (PARP1) TTVDSZ0 PARP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Poly [ADP-ribose] polymerase 1 (PARP1) DTT PARP1 5.01E-05 1.02 2.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of potent poly(ADP-ribose) polymerase-1 inhibitors from the modification of indeno[1,2-c]isoquinolinone. J Med Chem. 2005 Aug 11;48(16):5100-3.