Ligand id: 8275

Name: niraparib

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 72.94
Molecular weight 320.16
XLogP 2.71
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

1. Bryant HE, Schultz N, Thomas HD, Parker KM, Flower D, Lopez E, Kyle S, Meuth M, Curtin NJ, Helleday T. (2005)
Specific killing of BRCA2-deficient tumours with inhibitors of poly(ADP-ribose) polymerase.
Nature, 434 (7035): 913-7. [PMID:15829966]
2. Farmer H, McCabe N, Lord CJ, Tutt AN, Johnson DA, Richardson TB, Santarosa M, Dillon KJ, Hickson I, Knights C et al.. (2005)
Targeting the DNA repair defect in BRCA mutant cells as a therapeutic strategy.
Nature, 434 (7035): 917-21. [PMID:15829967]
3. Fong PC, Boss DS, Yap TA, Tutt A, Wu P, Mergui-Roelvink M, Mortimer P, Swaisland H, Lau A, O'Connor MJ et al.. (2009)
Inhibition of poly(ADP-ribose) polymerase in tumors from BRCA mutation carriers.
N. Engl. J. Med., 361 (2): 123-34. [PMID:19553641]
4. Jones P, Altamura S, Boueres J, Ferrigno F, Fonsi M, Giomini C, Lamartina S, Monteagudo E, Ontoria JM, Orsale MV et al.. (2009)
Discovery of 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide (MK-4827): a novel oral poly(ADP-ribose)polymerase (PARP) inhibitor efficacious in BRCA-1 and -2 mutant tumors.
J. Med. Chem., 52 (22): 7170-85. [PMID:19873981]
5. Murai J, Huang SY, Das BB, Renaud A, Zhang Y, Doroshow JH, Ji J, Takeda S, Pommier Y. (2012)
Trapping of PARP1 and PARP2 by Clinical PARP Inhibitors.
Cancer Res., 72 (21): 5588-99. [PMID:23118055]
6. Reinbolt RE, Hays JL. (2013)
The Role of PARP Inhibitors in the Treatment of Gynecologic Malignancies.
Front Oncol, 3: 237. [PMID:24098868]