≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
JA2131 is a small molecular inhibitor of Poly(ADP-ribose) Glycohydrolase (PARG) ( IC 50 =0.4 μM). JA2131 regulate DNA damage responses, causes replication fork stalling and cancer cell death.
In Vitro
JA2131 (10 mM; 1-2 h) induces hyperPARylation of PARP1 in PC3 cells. JA2131 (10 μM; 2 wk) inhibits colony formation of MCF-7, PC3, and MDA-MB-231 cells, and (0.1 μM-1 mM; 72 h) shows cytotoxicity to inhibit MRC-50 cells with an IC 50 value of 132 μM. JA2131 (5 μM; 72 h) inhibits PC3, and A172 glioblastoma cells viability. JA2131 (10 μM; 2 h) could be acting at the replication fork in HeLa cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only. Cell Viability AssayCell Line: PC3, and A172 glioblastoma cells Concentration: 0.1 μM-10 mM Incubation Time: 72 hours Result: Inhibited cell viability with IC50s of 33.05 μM (PC3 cells) and 55.34 μM (A172 cells), respectively.
Form:Solid
| Canonical Smiles | CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCOCC3 |
|---|---|
| IUPAC Name | 1,3-dimethyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one |
| InChIKey | XHNSOGDMSSHQFY-UHFFFAOYSA-N |
| INCHI | 1S/C13H19N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h3-8H2,1-2H3,(H,14,15) |
| Isomeric SMILES | CN1C2=C(C(=S)N(C1=O)C)NC(=N2)SCCN3CCOCC3 |
| Alternate CAS | 6505-99-3 |
| PubChem CID | 4361023 |
| NSC Number | 98003 |
| Molecular Weight | 341.45 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Imidazopyrimidines |
| Subclass | Purines and purine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Purinones |
| Alternative Parents | Purinethiones Alkylarylthioethers Pyrimidones Pyrimidinethiones Morpholines Thiolactams Heteroaromatic compounds Imidazoles Ureas Trialkylamines Sulfenyl compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Purinethione - Purinone - Aryl thioether - Pyrimidinethione - Pyrimidone - Alkylarylthioether - Morpholine - Oxazinane - Pyrimidine - Heteroaromatic compound - Imidazole - Azole - Thiolactam - Tertiary amine - Urea - Tertiary aliphatic amine - Thioether - Sulfenyl compound - Dialkyl ether - Ether - Azacycle - Oxacycle - Amine - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as purinones. These are purines in which the purine moiety bears a C=O group. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
| External Descriptors | Not available |
| Molecular Weight | 341.500 g/mol |
|---|---|
| XLogP3 | 0.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 341.098 Da |
| Monoisotopic Mass | 341.098 Da |
| Topological Polar Surface Area | 122.000 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 446.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
