Niraparib tosylate monohyrate

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CAS Number

1613220-15-7

Purity

=95%

Smiles

CC1=CC=C(S(=O)(O)=O)C=C1.O=C(N)C(C2=N3)=CC=CC2=CN3C(C=C4)=CC=C4[C@@H]5CCCNC5.O

Chemical Information

Niraparib tosylate monohydrate

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.

CAS Number	1613220-15-7
PubChem CID	74763937
IUPAC Name	4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;hydrate
Molecular Formula	C26H30N4O5S
Molecular Weight	510.6
Topological Polar Surface Area	137
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Heavy Atom Count	36
Formal Charge	0
Complexity	655

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

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

InChIKey

ACNPUCQQZDAPJH-FMOMHUKBSA-N

Chemical Structure

2D Structure

CAS: 1613220-15-7

CID: 74763937

Formula: C26H30N4O5S

MW: 510.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	510.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	510.19369124
Monoisotopic Mass	510.19369124
Topological Polar Surface Area	137 Å²
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
Compound Is Canonicalized	Yes

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Niraparib tosylate monohyrate

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