Details of the Drug

General Information of Drug (ID: DMA1OEF)

Drug Name
Phthalazine derivative 3
Synonyms PMID27841036-Compound-19
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 474.4
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C21H14F4N6O3
IUPAC Name
4-[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenoxy]-2H-phthalazin-1-one
Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C3=C(C=CC(=C3)OC4=NNC(=O)C5=CC=CC=C54)F
InChI
InChI=1S/C21H14F4N6O3/c22-15-6-5-11(34-18-13-4-2-1-3-12(13)17(32)27-28-18)9-14(15)19(33)30-7-8-31-16(10-30)26-29-20(31)21(23,24)25/h1-6,9H,7-8,10H2,(H,27,32)
InChIKey
MZFDEPWODAICMP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71678316
TTD ID
D0M9TG

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.