Details of the Drug

General Information of Drug (ID: DMSD04W)

Drug Name	Quinazolinedione derivative 1
Synonyms	PMID27841036-Compound-11
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	460.5
	Logarithm of the Partition Coefficient (xlogp)	1.9
	Rotatable Bond Count (rotbonds)	4
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	7
Chemical Identifiers	Formula C24H21FN6O3 IUPAC Name 1-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione Canonical SMILES C1CN(CCN1C2=NC=CC=N2)C(=O)C3=C(C=CC(=C3)CN4C5=CC=CC=C5C(=O)NC4=O)F InChI InChI=1S/C24H21FN6O3/c25-19-7-6-16(15-31-20-5-2-1-4-17(20)21(32)28-24(31)34)14-18(19)22(33)29-10-12-30(13-11-29)23-26-8-3-9-27-23/h1-9,14H,10-13,15H2,(H,28,32,34) InChIKey LYSWZKKQEGTMEA-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 66546486 TTD ID D0J2SR

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.