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Nesuparib

CAT: 0607-BA4375-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4375-25Size:25 mg
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CAS Number
2055357-64-5
Form
A solid
Molecular Formula
C23H24N6O
Molecular Weight
400.48
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Nesuparib

Nesuparib is an orally bioavailable second-generation inhibitor of the nuclear enzymes poly(ADP-ribose) polymerase (PARP) type 1 (PARP1) and 2 (PARP2) and tankyrase (TNK; TNKS; TANK) 1 and 2, with potential chemo/radiosensitizing and antineoplastic activities. Upon oral administration, nesuparib selectively and simultaneously targets and binds to PARP1/2 and TNK1/2. Inhibiting PARP activity prevents PARP-mediated DNA repair of single-strand DNA breaks via the base-excision repair pathway. This enhances the accumulation of DNA strand breaks and promotes genomic instability and eventually leads to apoptosis. This may enhance the cytotoxicity of DNA-damaging agents. Inhibiting TNK activity blocks the tankyrase-mediated poly(ADP-ribosyl)ation of multiple target proteins including various tumor suppressors. This may include the blockage of the poly(ADP-ribosyl)ation and destabilization of AXIN, a negative regulator of beta-catenin, thereby stabilizing AXIN. This prevents Wnt/beta-catenin signaling and may inhibit the activation of transcription of a wide range of Wnt/beta-catenin target genes. This may suppress proliferation of cancer cells in which Wnt/beta-catenin signaling is overactivated. PARP catalyzes post-translational ADP-ribosylation of nuclear proteins that signal and recruit other proteins to repair damaged DNA and is activated by single-strand DNA breaks. The PARP-mediated repair pathway is dysregulated in a variety of cancer cell types. TNK, a member of the PARP family, plays an important role in the regulation of the Wnt/beta-catenin signaling pathway.

CAS Number2055357-64-5
PubChem CID124134768
IUPAC Name6-[4-[(5-oxo-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
Molecular FormulaC23H24N6O
Molecular Weight400.5
XLogP1.8
Topological Polar Surface Area84.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity733
SMILES
C1CC2=C(C3=C(C=C(C=C3)CN4CCN(CC4)C5=NC=C(C=C5)C#N)NC2=O)NC1
InChI
InChI=1S/C23H24N6O/c24-13-17-4-6-21(26-14-17)29-10-8-28(9-11-29)15-16-3-5-18-20(12-16)27-23(30)19-2-1-7-25-22(18)19/h3-6,12,14,25H,1-2,7-11,15H2,(H,27,30)
InChIKey
GRPXLKXGJAGYSD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nesuparib
CAS: 2055357-64-5
CID: 124134768
Formula: C23H24N6O
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass400.20115941
Monoisotopic Mass400.20115941
Topological Polar Surface Area84.3 Ų
Heavy Atom Count30
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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