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PARP1-IN-10

CAT: 0804-HY-149003Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-149003Size:1 Each
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Description
PARP1-IN-10 (compound 12c) is a no-cytotoxicity and potent PARP1 inhibitor with an IC50 value of 50.62 nM in vitro. PARP1-IN-10 causes cell cycle arrest at G2/M phase and apoptosis, and enhances the cytotoxicity of temozolomide (TMZ) [1].
CAS Number
2494001-21-5
UNSPSC
12352005
Target
Apoptosis; PARP
Type
Reference compound
Related Pathways
Apoptosis; Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/parp1-in-10.html
Solubility
10 mM in DMSO
Smiles
O=C1/C(C(N(C)C(N1C)=O)=O)=C\C2=CC=C(C=C2)OCC(N3CCCCC3)=O
Molecular Formula
C20H23N3O5
Molecular Weight
385.41
References & Citations
[1]Essam Eldin A. Osman, et al. Design and synthesis of some barbituric and 1,3-dimethylbarbituric acid derivatives: A non-classical scaffold for potential PARP1 inhibitors. Bioorg Chem. 2020 Aug; 104: 104198.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PARP1

Chemical Information

Parp1-IN-10
CAS Number2494001-21-5
PubChem CID164517201
IUPAC Name1,3-dimethyl-5-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
Molecular FormulaC20H23N3O5
Molecular Weight385.4
XLogP1.7
Topological Polar Surface Area87.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity649
SMILES
CN1C(=O)C(=CC2=CC=C(C=C2)OCC(=O)N3CCCCC3)C(=O)N(C1=O)C
InChI
InChI=1S/C20H23N3O5/c1-21-18(25)16(19(26)22(2)20(21)27)12-14-6-8-15(9-7-14)28-13-17(24)23-10-4-3-5-11-23/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKey
VKLCODKLVUQTBY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Parp1-IN-10
CAS: 2494001-21-5
CID: 164517201
Formula: C20H23N3O5
MW: 385.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight385.4
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass385.16377084
Monoisotopic Mass385.16377084
Topological Polar Surface Area87.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity649
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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