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PARP-1/2-IN-1

CAT: 0804-HY-145328Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-145328Size:1 Each
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Description
PARP-1/2-IN-1 is a potent PARP-1/2 inhibitor with IC50 of 0.51 nM and 23.11 nM, respectively.
CAS Number
1903744-45-5
UNSPSC
12352005
Target
PARP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/parp-1-2-in-1.html
Solubility
10 mM in DMSO
Smiles
O=C(NC1=O)C2=CC=CC=C2N1CC3=CC(C(N4C[C@H](N(CC4)CC)CC)=O)=C(C=C3)F
Molecular Formula
C24H27FN4O3
Molecular Weight
438.49
References & Citations
[1]Zhou J, et al. Discovery of Quinazoline-2,4 (1H,3H) -dione Derivatives Containing 3-Substituted Piperizines as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J Med Chem. 2021 Nov 8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Parp-1/2-IN-1
CAS Number1903744-45-5
PubChem CID130292366
IUPAC Name1-[[3-[(3R)-3,4-diethylpiperazine-1-carbonyl]-4-fluorophenyl]methyl]quinazoline-2,4-dione
Molecular FormulaC24H27FN4O3
Molecular Weight438.5
XLogP2.8
Topological Polar Surface Area73
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count32
Formal Charge0
Complexity719
SMILES
CC[C@@H]1CN(CCN1CC)C(=O)C2=C(C=CC(=C2)CN3C4=CC=CC=C4C(=O)NC3=O)F
InChI
InChI=1S/C24H27FN4O3/c1-3-17-15-28(12-11-27(17)4-2)23(31)19-13-16(9-10-20(19)25)14-29-21-8-6-5-7-18(21)22(30)26-24(29)32/h5-10,13,17H,3-4,11-12,14-15H2,1-2H3,(H,26,30,32)/t17-/m1/s1
InChIKey
NLWYFXIKIPVWHJ-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of Parp-1/2-IN-1
CAS: 1903744-45-5
CID: 130292366
Formula: C24H27FN4O3
MW: 438.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.5
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass438.20671890
Monoisotopic Mass438.20671890
Topological Polar Surface Area73 Ų
Heavy Atom Count32
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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