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PARP1-IN-28

CAT: 0804-HY-159612Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-159612Size:1 Each
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Description
PARP1-IN-28 (compound 1) is a PARP1 inhibitor. PARP1-IN-28 can be used in the study of cancer[1].
CAS Number
2855059-11-7
UNSPSC
12352005
Target
PARP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/parp1-in-28.html
Smiles
O=C(C1=NC=C(N2CCN(CC2)CC3=CC4=C(C=C(C5CC5)C(N4)=O)N=C3)C=C1)NC
Molecular Formula
C23H26N6O2
Molecular Weight
418.49
References & Citations
[1]Jayachandra P. REDDY, et al. Crystalline forms of a parp1 inhibitor. French, WO2024077137A1. 2024-04-11
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Parp1-IN-28
CAS Number2855059-11-7
PubChem CID166021858
IUPAC Name5-[4-[(7-cyclopropyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
Molecular FormulaC23H26N6O2
Molecular Weight418.5
XLogP1.2
Topological Polar Surface Area90.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity715
SMILES
CNC(=O)C1=NC=C(C=C1)N2CCN(CC2)CC3=CC4=C(C=C(C(=O)N4)C5CC5)N=C3
InChI
InChI=1S/C23H26N6O2/c1-24-23(31)19-5-4-17(13-26-19)29-8-6-28(7-9-29)14-15-10-21-20(25-12-15)11-18(16-2-3-16)22(30)27-21/h4-5,10-13,16H,2-3,6-9,14H2,1H3,(H,24,31)(H,27,30)
InChIKey
CGTMSYJRJVNVNY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-28
CAS: 2855059-11-7
CID: 166021858
Formula: C23H26N6O2
MW: 418.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight418.5
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass418.21172409
Monoisotopic Mass418.21172409
Topological Polar Surface Area90.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity715
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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