Details of the Drug

General Information of Drug (ID: DMZ5GIH)

Drug Name
Quinazolinedione derivative 3
Synonyms PMID27841036-Compound-13
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 402.5
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C24H26N4O2
IUPAC Name
1-[3-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]quinazoline-2,4-dione
Canonical SMILES
C1CN(CCC1C2=CNC3=CC=CC=C32)CCCN4C5=CC=CC=C5C(=O)NC4=O
InChI
InChI=1S/C24H26N4O2/c29-23-19-7-2-4-9-22(19)28(24(30)26-23)13-5-12-27-14-10-17(11-15-27)20-16-25-21-8-3-1-6-18(20)21/h1-4,6-9,16-17,25H,5,10-15H2,(H,26,29,30)
InChIKey
MAJCEXQEEGYUCA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
59663666
TTD ID
D08KAH

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

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 PARP inhibitors as antitumor agents: a patent update (2013-2015).Expert Opin Ther Pat. 2017 Mar;27(3):363-382.