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PARP1-IN-43

CAT: 0931-T212379-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T212379-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3066798-40-8
Target
PARP
Related Pathways
DNA Damage/DNA Repair, Chromatin/Epigenetic
Bioactivity
PARP1-IN-43 (Compound 5350) is a PARP1 inhibitor with an IC50 of 5 nM that can cross the blood-brain barrier (BBB) . It is useful for studying homologous recombination (HR) deficient cancers within the central nervous system (CNS) .
Smiles
O=C1NCC2=C1C=CC=C2C3=CC=CC=4C=C(OC43)C(=O)N5CCN(C(=O)C6CN(C(=O)C)CCC6)CC5
Molecular Formula
C29H30N4O5
Molecular Weight
514.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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