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Itareparib

CAT: 0931-T206063-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T206063-02Size:50 mg
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CAS Number
1606995-47-4
Target
PARP
Related Pathways
Chromatin/Epigenetic, DNA Damage/DNA Repair
Bioactivity
Itareparib is a PARP inhibitor with demonstrated antitumor activity.
Smiles
O=C(N)C1=CC(F)=CC2=C1C(=O)N(C2)C3CCN(CC3)C4CCCCC4
Molecular Formula
C20H26FN3O2
Molecular Weight
359.438
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Itareparib

Itareparib is an orally bioavailable inhibitor of the nuclear enzyme poly(ADP-ribose) polymerase (PARP) with potential antineoplastic activity. Upon administration, itareparib selectively binds to PARP and 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. 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.

CAS Number1606995-47-4
PubChem CID73774960
IUPAC Name2-(1-cyclohexylpiperidin-4-yl)-6-fluoro-3-oxo-1H-isoindole-4-carboxamide
Molecular FormulaC20H26FN3O2
Molecular Weight359.4
XLogP2.3
Topological Polar Surface Area66.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity543
SMILES
C1CCC(CC1)N2CCC(CC2)N3CC4=C(C3=O)C(=CC(=C4)F)C(=O)N
InChI
InChI=1S/C20H26FN3O2/c21-14-10-13-12-24(20(26)18(13)17(11-14)19(22)25)16-6-8-23(9-7-16)15-4-2-1-3-5-15/h10-11,15-16H,1-9,12H2,(H2,22,25)
InChIKey
FKYQTFXJWMLOJE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Itareparib
CAS: 1606995-47-4
CID: 73774960
Formula: C20H26FN3O2
MW: 359.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight359.4
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass359.20090524
Monoisotopic Mass359.20090524
Topological Polar Surface Area66.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity543
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

Alternative Products

CatalogName
HY-168979Itareparib

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