Details of the Drug

General Information of Drug (ID: DMB40HC)

Drug Name	3-phenyl isoquinolin-1(2H) derivative 1
Synonyms	PMID27841036-Compound-20
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight	413.7
	Topological Polar Surface Area	Not Available
	Rotatable Bond Count	4
	Hydrogen Bond Donor Count	3
	Hydrogen Bond Acceptor Count	4
Chemical Identifiers	Formula C17H15BrClFN2O2 IUPAC Name 4-(2-aminoethoxy)-3-(4-bromophenyl)-7-fluoro-2H-isoquinolin-1-one;hydrochloride Canonical SMILES C1=CC(=CC=C1C2=C(C3=C(C=C(C=C3)F)C(=O)N2)OCCN)Br.Cl InChI InChI=1S/C17H14BrFN2O2.ClH/c18-11-3-1-10(2-4-11)15-16(23-8-7-20)13-6-5-12(19)9-14(13)17(22)21-15;/h1-6,9H,7-8,20H2,(H,21,22);1H InChIKey BSCLHAQBYMRPSH-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 89588629 TTD ID D0TD8R

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]
Poly [ADP-ribose] polymerase 2 (PARP2)	TTQ4V96	PARP2_HUMAN	Inhibitor	[1]
Poly [ADP-ribose] polymerase 3 (PARP3)	TTD8MEH	PARP3_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.
2	beta-1,2,3-Triazolyl-nucleosides as nicotinamide riboside mimics. Nucleosides Nucleotides Nucleic Acids. 2009 Mar;28(3):238-59.
3	Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3. J Med Chem. 2009 May 14;52(9):3108-11.
4	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
5	Tricyclic benzimidazoles as potent poly(ADP-ribose) polymerase-1 inhibitors. J Med Chem. 2003 Jan 16;46(2):210-3.
6	Inhibition of poly (ADP-ribose) polymerase as a protective effect of nicaraven in ionizing radiation- and ara-C-induced cell death. Anticancer Res. 2006 Sep-Oct;26(5A):3421-7.
7	Clinical pipeline report, company report or official report of Allarity Therapeutics.
8	Poly(ADP-ribose) polymerase and the therapeutic effects of its inhibitors. Nat Rev Drug Discov. 2005 May;4(5):421-40.
9	AMXI-5001, a novel dual parp1/2 and microtubule polymerization inhibitor for the treatment of human cancers. Am J Cancer Res. 2020 Aug 1;10(8):2649-2676.
10	NMS-P293, a PARP-1 selective inhibitor with no trapping activity and high CNS penetration, possesses potent in vivo efficacy and represents a novel therapeutic option for brain localized metastases and glioblastoma. Cancer Res 2018;78(13 Suppl):Abstract nr 4843.
11	Chemical probes to study ADP-ribosylation: synthesis and biochemical evaluation of inhibitors of the human ADP-ribosyltransferase ARTD3/PARP3. J Med Chem. 2013 Dec 12;56(23):9556-68.