Details of the Drug

General Information of Drug (ID: DMD2R1H)

Drug Name	Phthalazine ketone derivative 1
Synonyms	PMID27841036-Compound-16
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	479.5
	Logarithm of the Partition Coefficient (xlogp)	1.9
	Rotatable Bond Count (rotbonds)	5
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C25H26FN5O4 IUPAC Name 4-[3-[4-[1-(dimethylamino)cyclopropanecarbonyl]piperazine-1-carbonyl]-4-fluorophenoxy]-2H-phthalazin-1-one Canonical SMILES CN(C)C1(CC1)C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)OC4=NNC(=O)C5=CC=CC=C54)F InChI InChI=1S/C25H26FN5O4/c1-29(2)25(9-10-25)24(34)31-13-11-30(12-14-31)23(33)19-15-16(7-8-20(19)26)35-22-18-6-4-3-5-17(18)21(32)27-28-22/h3-8,15H,9-14H2,1-2H3,(H,27,32) InChIKey DZWVGXKLZPKLKS-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 89608436 TTD ID D05ZBB

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.