Details of the Drug

General Information of Drug (ID: DM07C1I)

Drug Name
Phthalazine ketone derivative 2
Synonyms PMID27841036-Compound-17
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 466.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H27FN4O4
IUPAC Name
4-[3-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4-fluorophenoxy]-2H-phthalazin-1-one
Canonical SMILES
CCC(CC)C(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)OC3=NNC(=O)C4=CC=CC=C43)F
InChI
InChI=1S/C25H27FN4O4/c1-3-16(4-2)24(32)29-11-13-30(14-12-29)25(33)20-15-17(9-10-21(20)26)34-23-19-8-6-5-7-18(19)22(31)27-28-23/h5-10,15-16H,3-4,11-14H2,1-2H3,(H,27,31)
InChIKey
IJSAVXZCXLCXRP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71571973
TTD ID
D0B4FV

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.