1613220-15-7

Chemistry

Chemistry

Also known as: 1613220-15-7, Niraparib tosylate hydrate, Niraparib (tosylate hydrate), 195q483uzd, (s)-2-(4-(piperidin-3-yl)phenyl)-2h-indazole-7-carboxamide 4-methylbenzenesulfonate hydrate, 4-methylbenzenesulfonic acid;2-[4-[(3s)-piperidin-3-yl]phenyl]indazole-7-carboxamide;hydrate

Molecular Formula

C₂₆H₃₀N₄O₅S

Molecular Weight

510.6 g/mol

InChI Key

ACNPUCQQZDAPJH-FMOMHUKBSA-N

FDA UNII

195Q483UZD

Niraparib Tosylate Monohydrate is an orally bioavailable, hydrated, tosylate salt form of niraparib, an inhibitor of poly (ADP-ribose) polymerase (PARP) types 1 and 2 (PARP-1 and -2), with antineoplastic activity. Upon administration, niraparib binds to and inhibits the activity of PARP-1 and -2, thereby inhibiting PARP-1 and -2-mediated DNA repair, enhancing the accumulation of DNA strand breaks, promoting genomic instability and resulting in apoptosis. The PARP family of proteins catalyzes post-translational ADP-ribosylation of nuclear proteins and is activated by single-strand DNA (ssDNA) breaks.

1 2D Structure

1613220-15-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;hydrate

2.1.2 InChI

InChI=1S/C19H20N4O.C7H8O3S.H2O/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);1H2/t14-;;/m1../s1

2.1.3 InChI Key

ACNPUCQQZDAPJH-FMOMHUKBSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N.O

2.1.5 Isomeric 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.O

2.2 Other Identifiers

2.2.1 UNII

195Q483UZD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1613220-15-7

2. Niraparib Tosylate Hydrate

3. Niraparib (tosylate Hydrate)

4. 195q483uzd

5. (s)-2-(4-(piperidin-3-yl)phenyl)-2h-indazole-7-carboxamide 4-methylbenzenesulfonate Hydrate

6. 4-methylbenzenesulfonic Acid;2-[4-[(3s)-piperidin-3-yl]phenyl]indazole-7-carboxamide;hydrate

7. 2h-indazole-7-carboxamide, 2-(4-(3s)-3-piperidinylphenyl)-, 4-methylbenzenesulfonate, Hydrate (1:1:1)

8. Unii-195q483uzd

9. Chembl3989922

10. Schembl15777871

11. Niraparib Tosilate Hydrate

12. Ex-a1766

13. Hy-10619e

14. Mfcd31710667

15. Mk-4827 Tosylate Monohydrate

16. Niraparib Tosilate Hydrate [jan]

17. Ac-30330

18. Niraparib Tosylate Monohydrate [mi]

19. Cs-0145946

20. F74960

21. Niraparib Tosylate Monohydrate [who-dd]

22. A937561

23. Q27252075

24. (s)-2-(4-(piperidin-3-yl)phenyl)-2h-indazole-7-carboxamide4-methylbenzenesulfonatehydrate

25. (s)-2-(4-(piperidin-3-yl)phenyl)-2h-indazole-7-carboxamide 4-methylbenzenesulfonate Hydrate (1:1:1)

2.4 Create Date

2014-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₀N₄O₅S
Molecular Weight	510.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	137
Heavy Atom Count	36
Formal Charge	0
Complexity	655
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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