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PARP1-IN-43

CAT: 0804-HY-175482Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-175482Size:1 Each
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Description
PARP1-IN-43 (Compound 5350) is a blood-brain barrier (BBB) permeable PARP1 inhibitor, with an IC50 of 5 nM. PARP1-IN-43 can be used for the study of homologous recombination (HR) -deficient central nerve system (CNS) cancers[1].
CAS Number
3066798-40-8
UNSPSC
12352005
Target
PARP
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Field of Research
Cancer; Neurological Disease
Smiles
CC(N1CCCC(C1)C(N2CCN(CC2)C(C3=CC4=C(C(C5=C6CNC(C6=CC=C5)=O)=CC=C4)O3)=O)=O)=O
Molecular Formula
C29H30N4O5
Molecular Weight
514.57
References & Citations
[1]Zhou X, et al. Novel Isoindolinone-Containing PARP Inhibitors: Synthesis and Therapeutic Applications in CNS Cancer Treatment. ACS Med Chem Lett. 2025 Jul 24;16 (8) :1497-1498.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1

Chemical Information

4-[2-[4-(1-Acetylpiperidine-3-carbonyl)piperazine-1-carbonyl]-1-benzofuran-7-yl]-2,3-dihydroisoindol-1-one
CAS Number3066798-40-8
PubChem CID176155788
IUPAC Name4-[2-[4-(1-acetylpiperidine-3-carbonyl)piperazine-1-carbonyl]-1-benzofuran-7-yl]-2,3-dihydroisoindol-1-one
Molecular FormulaC29H30N4O5
Molecular Weight514.6
XLogP1.8
Topological Polar Surface Area103
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count38
Formal Charge0
Complexity949
SMILES
CC(=O)N1CCCC(C1)C(=O)N2CCN(CC2)C(=O)C3=CC4=C(O3)C(=CC=C4)C5=C6CNC(=O)C6=CC=C5
InChI
InChI=1S/C29H30N4O5/c1-18(34)33-10-4-6-20(17-33)28(36)31-11-13-32(14-12-31)29(37)25-15-19-5-2-8-22(26(19)38-25)21-7-3-9-23-24(21)16-30-27(23)35/h2-3,5,7-9,15,20H,4,6,10-14,16-17H2,1H3,(H,30,35)
InChIKey
SKHZCPSWTGTNCW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[2-[4-(1-Acetylpiperidine-3-carbonyl)piperazine-1-carbonyl]-1-benzofuran-7-yl]-2,3-dihydroisoindol-1-one
CAS: 3066798-40-8
CID: 176155788
Formula: C29H30N4O5
MW: 514.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight514.6
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass514.22162007
Monoisotopic Mass514.22162007
Topological Polar Surface Area103 Ų
Heavy Atom Count38
Formal Charge0
Complexity949
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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