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Venadaparib (IDX-1197)

CAT: 1568-C14530-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:1568-C14530-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1681017-83-3
Target
PARP
Applications
DNA Damage/DNA Repair
Smiles
FC1=C (C=C (CC2=NNC (=O) C3=CC=CC=C23) C=C1) C (=O) N4CC (CNC5CC5) C4
Molecular Formula
C23H23FN4O2
Additionnal Information
Venadaparib (IDX-1197), a potent PARP1/2 inhibitor with IC50 values of 1.4 nM and 1.0 nM respectively, prevents the repair of DNA single-strand breaks (SSB) and promotes the conversion of SSB to double-stranded breaks (DSB), which ultimately leads to synthetic lethality in cancer cells.
Storage Conditions
3 years -20°C powder

Chemical Information

Venadaparib

Venadaparib is an orally bioavailable inhibitor of the nuclear enzymes poly(ADP-ribose) polymerase (PARP) 1 and 2, with potential antineoplastic activity. Upon administration, venadaparib selectively binds to PARP-1 and -2 and prevents PARP-1 and -2 mediated DNA repair of single-strand DNA (ssDNA) breaks via the base-excision repair pathway. This promotes the conversion of ssDNA breaks to double-stranded DNA breaks, 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 ssDNA breaks.

CAS Number1681017-83-3
PubChem CID117955898
IUPAC Name4-[[3-[3-[(cyclopropylamino)methyl]azetidine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
Molecular FormulaC23H23FN4O2
Molecular Weight406.5
XLogP2.3
Topological Polar Surface Area73.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity703
SMILES
C1CC1NCC2CN(C2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
InChI
InChI=1S/C23H23FN4O2/c24-20-8-5-14(10-21-17-3-1-2-4-18(17)22(29)27-26-21)9-19(20)23(30)28-12-15(13-28)11-25-16-6-7-16/h1-5,8-9,15-16,25H,6-7,10-13H2,(H,27,29)
InChIKey
YNBQAYKYNYRCCA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Venadaparib
CAS: 1681017-83-3
CID: 117955898
Formula: C23H23FN4O2
MW: 406.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.5
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass406.18050415
Monoisotopic Mass406.18050415
Topological Polar Surface Area73.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity703
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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