Seltorexant | CAS#1293281-49-8 | OX2R antagonist

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

MedKoo CAT#: 327024

CAS#: 1293281-49-8

Description: Seltorexant, also known as JNJ-42847922 and MIN-202, is an orally active, high-affinity, and selective OX2R antagonist that has been shown to promote sleep in various species. Seltorexant shows antidepressant and sleep-promoting effects in patients with major depressive disorder and induces somnolence in healthy subjects without residual central effects.

Chemical Structure

Seltorexant

CAS# 1293281-49-8

Product data Instruction

Theoretical Analysis

MedKoo Cat#: 327024
Name: Seltorexant
CAS#: 1293281-49-8
Chemical Formula: C21H22FN7O
Exact Mass: 407.19
Molecular Weight: 407.450
Elemental Analysis: C, 61.90; H, 5.44; F, 4.66; N, 24.06; O, 3.93

Price and Availability

Size	Price	Availability
25mg	USD 250	2 Weeks
50mg	USD 450	2 Weeks
100mg	USD 750	2 Weeks
200mg	USD 1250	2 Weeks
500mg	USD 2750	2 Weeks
1g	USD 3850	2 Weeks
2g	USD 6450	2 Weeks
Bulk inquiry Welcome, Customer: Please do not inquire quote if your intended use is for a patient since our products are for research use and for chemical synthesis use, not for human use . For in-stock products, we listed price in the web page. You may inquire prices for which sizes were not listed. If no price is listed, this means the product is not in stock at the moment, which may be available via custom synthesis. For cost-effective reason, minimum order of 1g is requested (typically very expensive). The lead time is usually 2-4 months. Quote of less than 1g will not be provided. MedKoo may not offer quote for below reasons: (1) current available synthetic method appears to be extremely expensive which is obviously not affordable to most customers; (2) Key raw material to make the product is temporally not available; (3) DEA controlled substances; (4) the product is under patent protection in customer’s country.

Synonym: Seltorexant; JNJ-42847922; JNJ 42847922; JNJ42847922; MIN-202; MIN 202; MIN202

IUPAC/Chemical Name: ((3aR,6aS)-5-(4,6-dimethylpyrimidin-2-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone

InChi Key: SQOCEMCKYDVLMM-IYBDPMFKSA-N

InChi Code: InChI=1S/C21H22FN7O/c1-13-8-14(2)26-21(25-13)28-11-15-9-27(10-16(15)12-28)20(30)19-17(22)4-3-5-18(19)29-23-6-7-24-29/h3-8,15-16H,9-12H2,1-2H3/t15-,16+

SMILES Code: O=C(N1C[C@@](CN(C2=NC(C)=CC(C)=N2)C3)([H])[C@@]3([H])C1)C4=C(N5N=CC=N5)C=CC=C4F

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: >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:

Product Data:

Product Data

Instruction:

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Biological target:	Seltorexant is a selective OX2R antagonist (pKi values of 8.0 and 8.1 for human and rat OX2R).
In vitro activity:	To be determined
In vivo activity:	This study highlighted the potential of seltorexant as a candidate for insomnia treatment. In rats, single oral administration of seltorexant during the light phase reduced the latency to non-rapid eye movement (NREM) sleep and prolonged NREM sleep time in the first 2 hours; REM sleep was minimally affected. Seltorexant did not increase dopamine release in rat nucleus accumbens or produce place preference in mice after subchronic conditioning, indicating that the compound lacks intrinsic motivational properties in contrast to zolpidem. All sleep parameters returned to baseline levels following discontinuation. Reference: J Pharmacol Exp Ther. 2015 Sep;354(3):471-82. https://pubmed.ncbi.nlm.nih.gov/26177655/

Solubility Data

	Solvent	Max Conc. mg/mL	Max Conc. mM
Solubility
	DMSO	25.0	61.36

Preparing Stock Solutions

The following data is based on the product molecular weight 407.45 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.

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

Formulation protocol:	1. Ziemichód W, Kurowska A, Grabowska K, Kurowska M, Biała G. Characteristics of Seltorexant-Innovative Agent Targeting Orexin System for the Treatment of Depression and Anxiety. Molecules. 2023 Apr 19;28(8):3575. doi: 10.3390/molecules28083575. PMID: 37110810; PMCID: PMC10142100. 2. Bonaventure P, Shelton J, Yun S, Nepomuceno D, Sutton S, Aluisio L, Fraser I, Lord B, Shoblock J, Welty N, Chaplan SR, Aguilar Z, Halter R, Ndifor A, Koudriakova T, Rizzolio M, Letavic M, Carruthers NI, Lovenberg T, Dugovic C. Characterization of JNJ-42847922, a Selective Orexin-2 Receptor Antagonist, as a Clinical Candidate for the Treatment of Insomnia. J Pharmacol Exp Ther. 2015 Sep;354(3):471-82. doi: 10.1124/jpet.115.225466. Epub 2015 Jul 15. PMID: 26177655.
In vitro protocol:	To be determined
In vivo protocol:	1. Ziemichód W, Kurowska A, Grabowska K, Kurowska M, Biała G. Characteristics of Seltorexant-Innovative Agent Targeting Orexin System for the Treatment of Depression and Anxiety. Molecules. 2023 Apr 19;28(8):3575. doi: 10.3390/molecules28083575. PMID: 37110810; PMCID: PMC10142100. 2. Bonaventure P, Shelton J, Yun S, Nepomuceno D, Sutton S, Aluisio L, Fraser I, Lord B, Shoblock J, Welty N, Chaplan SR, Aguilar Z, Halter R, Ndifor A, Koudriakova T, Rizzolio M, Letavic M, Carruthers NI, Lovenberg T, Dugovic C. Characterization of JNJ-42847922, a Selective Orexin-2 Receptor Antagonist, as a Clinical Candidate for the Treatment of Insomnia. J Pharmacol Exp Ther. 2015 Sep;354(3):471-82. doi: 10.1124/jpet.115.225466. Epub 2015 Jul 15. PMID: 26177655.

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1: Bonaventure P, Shelton J, Yun S, Nepomuceno D, Sutton S, Aluisio L, Fraser I, Lord B, Shoblock J, Welty N, Chaplan SR, Aguilar Z, Halter R, Ndifor A, Koudriakova T, Rizzolio M, Letavic M, Carruthers NI, Lovenberg T, Dugovic C. Characterization of JNJ-42847922, a Selective Orexin-2 Receptor Antagonist, as a Clinical Candidate for the Treatment of Insomnia. J Pharmacol Exp Ther. 2015 Sep;354(3):471-82. doi: 10.1124/jpet.115.225466. Epub 2015 Jul 15. PubMed PMID: 26177655.

2: Letavic MA, Bonaventure P, Carruthers NI, Dugovic C, Koudriakova T, Lord B, Lovenberg TW, Ly KS, Mani NS, Nepomuceno D, Pippel DJ, Rizzolio M, Shelton JE, Shah CR, Shireman BT, Young LK, Yun S. Novel Octahydropyrrolo[3,4-c]pyrroles Are Selective Orexin-2 Antagonists: SAR Leading to a Clinical Candidate. J Med Chem. 2015 Jul 23;58(14):5620-36. doi: 10.1021/acs.jmedchem.5b00742. Epub 2015 Jul 8. PubMed PMID: 26087021.

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