Details of the Drug

General Information of Drug (ID: DMIWY93)

Drug Name	Phthalazine ketone derivative 3
Synonyms	PMID27841036-Compound-18
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)	2.3
	Rotatable Bond Count (rotbonds)	3
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C25H26FN5O4 IUPAC Name 4-[4-fluoro-3-[4-(piperidine-1-carbonyl)piperazine-1-carbonyl]phenoxy]-2H-phthalazin-1-one Canonical SMILES C1CCN(CC1)C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)OC4=NNC(=O)C5=CC=CC=C54)F InChI InChI=1S/C25H26FN5O4/c26-21-9-8-17(35-23-19-7-3-2-6-18(19)22(32)27-28-23)16-20(21)24(33)29-12-14-31(15-13-29)25(34)30-10-4-1-5-11-30/h2-3,6-9,16H,1,4-5,10-15H2,(H,27,32) InChIKey BCFBHNMOIFYWBS-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 71598692 TTD ID D0AN7Z

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]

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Molecular Interaction Atlas (MIA)

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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)

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References

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