MedKoo Cat#: 555432 | Name: SHP394

Description:

WARNING: This product is for research use only, not for human or veterinary use.

SHP394 is a potent and orally active SHP2 inhibitor (IC50 = 23 nM) with high lipophilic efficiency, improved potency, and enhanced pharmacokinetic properties. The overall polarity of SHP394 enabled excellent aqueous solubility (0.98 mM in pH 6.8 buffer), but low permeability (Papp(A-B) 1.02 × 10−6 cm/s), and apparent efflux (B-A/A-B = 15) in Caco-2 cells. The metabolic stability of SHP394 in both rat and mouse liver microsomes indicated low clearance (Clint = 7.9−11.1 μL/min/mg; T1/2 > 2 h) for both species.

Chemical Structure

SHP394
SHP394
CAS#2055757-40-7

Theoretical Analysis

MedKoo Cat#: 555432

Name: SHP394

CAS#: 2055757-40-7

Chemical Formula: C20H25F3N6O2S

Exact Mass: 470.1712

Molecular Weight: 470.52

Elemental Analysis: C, 51.05; H, 5.36; F, 12.11; N, 17.86; O, 6.80; S, 6.81

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
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Synonym
SHP394; SHP-394; SHP 394;
IUPAC/Chemical 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)thio)pyrimidin-4(3H)-one
InChi Key
QZHZIDHAIVAHMD-SMDDNHRTSA-N
InChi Code
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
SMILES Code
O=C1N(C)C(N(CC2)CCC32[C@H](N)[C@H](C)OC3)=NC(N)=C1SC4=CC=CN=C4C(F)(F)F
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
Soluble in DMSO
Shelf Life
>3 years if stored properly
Drug Formulation
This drug may be formulated in DMSO
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info
Protein tyrosine phosphatase SHP2 is an oncoprotein associated with cancer as well as a potential immune modulator because of its role in the programmed cell death PD-L1/PD-1 pathway.

Preparing Stock Solutions

The following data is based on the product molecular weight 470.52 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
6-Amino-3-methylpyrimidinones as Potent, Selective, and Orally Efficacious SHP2 Inhibitors Patrick Sarver, Michael Acker, Jeffrey T. Bagdanoff, Zhouliang Chen, Ying-Nan Chen, Homan Chan, Brant Firestone, Michelle Fodor, Jorge Fortanet, Huaixiang Hao, Murphy Hentemann, Mitsunori Kato, Robert Koenig, Laura R. LaBonte, Gang Liu, Shumei Liu, Chen Liu, Eric McNeill, Morvarid Mohseni, Martin Sendzik, Travis Stams, Stan Spence, Victoriano Tamez, Ritesh Tichkule, Christopher Towler, Hongyun Wang, Ping Wang, Sarah L. Williams, Bing Yu, and Matthew J. LaMarche Publication Date (Web): January 28, 2019 (Article) DOI: 10.1021/acs.jmedchem.8b01726