MedKoo Cat#: 206582 | Name: GSK1842799 HCl

Description:

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

GSK1842799 is a selective S1P1 receptor agonist for multiple sclerosis. Upon phosphorylation, GSK1842799 showed subnanomole S1P1 agonist activity with >1000× selectivity over S1P3. GSK1842799 demonstrated good oral bioavailability. On the basis of the favorable in vitro ADME and in vivo PK/PD properties as well as broad toxicology evaluations, GSK1842799 was selected as a candidate for further clinical.

Chemical Structure

GSK1842799 HCl
GSK1842799 HCl
CAS#1277165-15-7 (HCl)

Theoretical Analysis

MedKoo Cat#: 206582

Name: GSK1842799 HCl

CAS#: 1277165-15-7 (HCl)

Chemical Formula: C20H30Cl2F3N3O2S

Exact Mass: 431.1854

Molecular Weight: 504.43

Elemental Analysis: C, 47.62; H, 5.99; Cl, 14.06; F, 11.30; N, 8.33; O, 6.34; S, 6.36

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 #
1005407-75-9 (free base) 1005407-76-0 (TFA) 1179522-48 (furamate) 1277165-15-7 (HCl)
Synonym
GSK1842799; GSK 1842799; GSK 1842799; GSK1842799 HCl; GSK1842799 dihychloride;
IUPAC/Chemical Name
(S)-2-amino-2-(5-(4-(octyloxy)-3-(trifluoromethyl)phenyl)-1,3,4-thiadiazol-2-yl)propan-1-ol dihydrochloride
InChi Key
BOSBUEYDEZTEKA-TXEPZDRESA-N
InChi Code
InChI=1S/C20H28F3N3O2S.2ClH/c1-3-4-5-6-7-8-11-28-16-10-9-14(12-15(16)20(21,22)23)17-25-26-18(29-17)19(2,24)13-27;;/h9-10,12,27H,3-8,11,13,24H2,1-2H3;2*1H/t19-;;/m0../s1
SMILES Code
C[C@](C1=NN=C(C2=CC=C(OCCCCCCCC)C(C(F)(F)F)=C2)S1)(N)CO.[H]Cl.[H]Cl
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, not in water
Shelf Life
>2 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

Preparing Stock Solutions

The following data is based on the product molecular weight 504.43 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
1: Deng H, Bernier SG, Doyle E, Lorusso J, Morgan BA, Westlin WF, Evindar G. Discovery of Clinical Candidate GSK1842799 As a Selective S1P1 Receptor Agonist (Prodrug) for Multiple Sclerosis. ACS Med Chem Lett. 2013 Aug 27;4(10):942-7. doi: 10.1021/ml400194r. eCollection 2013 Oct 10. PubMed PMID: 24900589; PubMed Central PMCID: PMC4027221.