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MedKoo Cat#: 466135 | Name: CS-0777

Description:

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

CS-0777 is a novel sphingosine 1-phosphate (S1P) receptor modulator.

Chemical Structure

CS-0777
CS-0777
CAS#827344-05-8

Theoretical Analysis

MedKoo Cat#: 466135

Name: CS-0777

CAS#: 827344-05-8

Chemical Formula: C21H30N2O2

Exact Mass: 342.2307

Molecular Weight: 342.48

Elemental Analysis: C, 73.65; H, 8.83; N, 8.18; O, 9.34

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 #
No Data
Synonym
CS-0777; CS0777; CS 0777;
IUPAC/Chemical Name
(R)-1-(5-(3-amino-4-hydroxy-3-methylbutyl)-1-methyl-1H-pyrrol-2-yl)-4-(p-tolyl)butan-1-one
InChi Key
YXEQXPNSBUIRDZ-OAQYLSRUSA-N
InChi Code
InChI=1S/C21H30N2O2/c1-16-7-9-17(10-8-16)5-4-6-20(25)19-12-11-18(23(19)3)13-14-21(2,22)15-24/h7-12,24H,4-6,13-15,22H2,1-3H3/t21-/m1/s1
SMILES Code
O=C(C1=CC=C(CC[C@@](C)(N)CO)N1C)CCCC2=CC=C(C)C=C2
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
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
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 342.48 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: Dash RP, Srinivas NR, Rais R. A review of bioanalytical quantitative methods for selected sphingosine 1-phosphate receptor modulators. Biomed Chromatogr. 2018 Jan;32(1). doi: 10.1002/bmc.4109. Epub 2017 Nov 6. PMID: 28990207. 2: Inaba SI, Yamaguchi-Goto M, Tanaka-Takanaka K, Yonesu K, Sakurai H, Kubota K, Izumi T. Enzymatic kinetics regarding reversible metabolism of CS-0777, a sphingosine 1-phosphate receptor modulator, via phosphorylation and dephosphorylation in humans. Xenobiotica. 2018 Mar;48(3):258-268. doi: 10.1080/00498254.2017.1306150. Epub 2017 Apr 3. PMID: 28287856. 3: Inaba SI, Goto M, Tanaka-Takanaka K, Tanaka H, Tomisato W, Yuita H, Doi- Komuro H, Inoue R, Oshima K, Kagari T, Shimozato T, Izumi T. Evaluation of species difference in peripheral lymphocyte reduction effect of CS-0777, a sphingosine 1-phosphate receptor modulator, based on a pharmacokinetic/pharmacodynamic model analysis. Biopharm Drug Dispos. 2016 Dec;37(9):561-573. doi: 10.1002/bdd.2048. Epub 2016 Nov 14. PMID: 27764535. 4: Inaba S, Ikeda T, Goto M, Tanaka H, Takahashi M, Iwabuchi H, Izumi T. Pharmacokinetics and disposition of CS-0777, a sphingosine 1-phosphate receptor modulator, in rats and monkeys. Xenobiotica. 2015;45(12):1063-80. doi: 10.3109/00498254.2015.1039097. Epub 2015 Jun 18. PMID: 26084376. 5: Lukas S, Patnaude L, Haxhinasto S, Slavin A, Hill-Drzewi M, Horan J, Modis LK. No differences observed among multiple clinical S1P1 receptor agonists (functional antagonists) in S1P1 receptor down-regulation and degradation. J Biomol Screen. 2014 Mar;19(3):407-16. doi: 10.1177/1087057113502234. Epub 2013 Sep 3. PMID: 24003058. 6: Sakurai H, Kubota K, Inaba S, Takanaka K, Shinagawa A. Identification of a metabolizing enzyme in human kidney by proteomic correlation profiling. Mol Cell Proteomics. 2013 Aug;12(8):2313-23. doi: 10.1074/mcp.M112.023853. Epub 2013 May 14. PMID: 23674616; PMCID: PMC3734587. 7: Moberly JB, Ford DM, Zahir H, Chen S, Mochizuki T, Truitt KE, Vollmer TL. Pharmacological effects of CS-0777, a selective sphingosine 1-phosphate receptor-1 modulator: results from a 12-week, open-label pilot study in multiple sclerosis patients. J Neuroimmunol. 2012 May 15;246(1-2):100-7. doi: 10.1016/j.jneuroim.2012.03.007. Epub 2012 Mar 31. PMID: 22465063. 8: Yonesu K, Kubota K, Tamura M, Inaba S, Honda T, Yahara C, Watanabe N, Matsuoka T, Nara F. Purification and identification of activating enzymes of CS-0777, a selective sphingosine 1-phosphate receptor 1 modulator, in erythrocytes. J Biol Chem. 2011 Jul 15;286(28):24765-75. doi: 10.1074/jbc.M110.217299. Epub 2011 May 25. PMID: 21613209; PMCID: PMC3137052. 9: Moberly JB, Rohatagi S, Zahir H, Hsu C, Noveck RJ, Truitt KE. Pharmacological modulation of peripheral T and B lymphocytes by a selective sphingosine 1-phosphate receptor-1 modulator. J Clin Pharmacol. 2012 Jul;52(7):996-1006. doi: 10.1177/0091270011408728. Epub 2011 May 12. PMID: 21566200. 10: Nishi T, Miyazaki S, Takemoto T, Suzuki K, Iio Y, Nakajima K, Ohnuki T, Kawase Y, Nara F, Inaba S, Izumi T, Yuita H, Oshima K, Doi H, Inoue R, Tomisato W, Kagari T, Shimozato T. Discovery of CS-0777: A Potent, Selective, and Orally Active S1P1 Agonist. ACS Med Chem Lett. 2011 Mar 2;2(5):368-72. doi: 10.1021/ml100301k. PMID: 24900318; PMCID: PMC4017972. 11: Rohatagi S, Zahir H, Moberly JB, Truitt KE, Inaba S, Shimozato T, Carrothers TJ. Use of an exposure-response model to aid early drug development of an oral sphingosine 1-phosphate receptor modulator. J Clin Pharmacol. 2009 Jan;49(1):50-62. doi: 10.1177/0091270008325672. Epub 2008 Oct 23. PMID: 18948412.

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