Details of the Drug

General Information of Drug (ID: DMLPSWQ)

Drug Name

Niraparib Tosylate

Synonyms

1038915-73-9; MK-4827 (tosylate); MK-4827 tosylate; UNII-75KE12AY9U; MK-4827(Niraparib) tosylate; 75KE12AY9U; MK-4827-tosylate; MK 4827 tosylate; Niraparib(MK-4827) tosylate; KS-00000TSH; MolPort-044-556-849; s7625; HY-10619B; AKOS030632785; CS-2283; AC-30383; KB-335358; AX8326059

Indication

Disease Entry	ICD 11	Status	REF
Fallopian tube cancer	2C74	Approved	[1]
Peritoneal cancer	2C51.Z	Approved	[2], [1]

Therapeutic Class

Antihypertensive Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

492.6

Topological Polar Surface Area

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C26H28N4O4S
IUPAC Name: 4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
InChI: InChI=1S/C19H20N4O.C7H8O3S/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10)/t14-;/m1./s1
InChIKey: LCPFHXWLJMNKNC-PFEQFJNWSA-N

Cross-matching ID

PubChem CID: 78357761
CAS Number: 1038915-73-9
TTD ID: D0DN0W

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	Modulator	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Fallopian tube cancer

ICD Disease Classification

2C74

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	2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
2	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2018
3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4	beta-1,2,3-Triazolyl-nucleosides as nicotinamide riboside mimics. Nucleosides Nucleotides Nucleic Acids. 2009 Mar;28(3):238-59.
5	Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3. J Med Chem. 2009 May 14;52(9):3108-11.
6	Tricyclic benzimidazoles as potent poly(ADP-ribose) polymerase-1 inhibitors. J Med Chem. 2003 Jan 16;46(2):210-3.
7	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.
8	PARP inhibitors as antitumor agents: a patent update (2013-2015).Expert Opin Ther Pat. 2017 Mar;27(3):363-382.
9	Clinical pipeline report, company report or official report of Allarity Therapeutics.
10	Poly(ADP-ribose) polymerase and the therapeutic effects of its inhibitors. Nat Rev Drug Discov. 2005 May;4(5):421-40.
11	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.
12	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.