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Niraparib tosylate monohyrate

CAT: 0127-BUP15024-01Size: 5 mgDry Ice: NoHazardous: No
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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 Number1613220-15-7
PubChem CID74763937
IUPAC Name4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;hydrate
Molecular FormulaC26H30N4O5S
Molecular Weight510.6
Topological Polar Surface Area137
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity655
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
2D structure of Niraparib tosylate monohydrate
CAS: 1613220-15-7
CID: 74763937
Formula: C26H30N4O5S
MW: 510.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight510.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass510.19369124
Monoisotopic Mass510.19369124
Topological Polar Surface Area137 Ų
Heavy Atom Count36
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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