≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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.
SHP394 is an orally active, selective and allosteric inhibitor of SHP2 , with an IC 50 of 23 nM
In Vitro
SHP394 inhibits Caco-2 cells proliferation with the IC 50 of 297 nM. SHP394 exhibits antiproliferation activity against the Detroit-562 pharyngeal carcinoma cell line in vitro (IC 50 = 1.38 μM). SHP394 decreases p-ERK with an IC 50 of 18 nM KYSE520 cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
SHP394 (20-80 mg/kg; oral gavage; twice daily) dose-dependent reduces tumor volume . SHP394 (80 mg/kg; oral gavage; twice daily) causes tumor 34% regression and reduces mouse host bodyweight after dosing for 14 days . MCE has not independently confirmed the accuracy of these methods. They are for reference only. Animal Model: Six-week old female athymic NU/NU mice were inoculated subcutaneously with Detroit-562 pharyngeal carcinoma cells . Dosage: 20, 40, and 80 mg/kg Administration: Oral gavage; twice daily Result: Demonstrated a clear dose-dependent reduction in tumor volume.
Form:Solid
IC50& Target:IC50: 23 nM (SHP2)
| Canonical Smiles | CC1C(C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N |
|---|---|
| IUPAC Name | 6-amino-2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-methyl-5-[2-(trifluoromethyl)pyridin-3-yl]sulfanylpyrimidin-4-one |
| InChIKey | QZHZIDHAIVAHMD-SMDDNHRTSA-N |
| INCHI | 1S/C20H25F3N6O2S/c1-11-14(24)19(10-31-11)5-8-29(9-6-19)18-27-16(25)13(17(30)28(18)2)32-12-4-3-7-26-15(12)20(21,22)23/h3-4,7,11,14H,5-6,8-10,24-25H2,1-2H3/t11-,14+/m0/s1 |
| Isomeric SMILES | C[C@H]1[C@H](C2(CCN(CC2)C3=NC(=C(C(=O)N3C)SC4=C(N=CC=C4)C(F)(F)F)N)CO1)N |
| PubChem CID | 124150499 |
| Molecular Weight | 470.51 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylthioethers |
| Alternative Parents | Azaspirodecane derivatives Polyhalopyridines Dialkylarylamines Pyrimidones Methylpyridines Aminopyrimidines and derivatives 2-halopyridines Piperidines Imidolactams Hydropyrimidines Vinylogous amides Tetrahydrofurans Heteroaromatic compounds Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Diarylthioether - Azaspirodecane - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 2-halopyridine - Methylpyridine - Pyrimidone - Aminopyrimidine - Imidolactam - Pyrimidine - Pyridine - Piperidine - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Tetrahydrofuran - Tertiary amine - Lactam - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups. |
| External Descriptors | Not available |
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| Solubility | DMSO : 24 mg/mL (51.01 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 470.500 g/mol |
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 3 |
| Exact Mass | 470.171 Da |
| Monoisotopic Mass | 470.171 Da |
| Topological Polar Surface Area | 135.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 812.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| 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 |
