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Seltorexant - 98%, high purity , CAS No.1293281-49-8, Antagonist of OX 1 receptor;Antagonist of OX 2 receptor

COA

Grade & Purity:

Moligand™

≥98%

Cas Number: 1293281-49-8
Molecular Weight: 407.44
EC Number: 813-814-3
PubChem CID: 67116280

In stock

Item Number

S412988

Grouped product items
SKU	Size	Availability	Price
S412988-1mg	1mg	3	$36.90
S412988-5mg	5mg	3	$85.90
S412988-10mg	10mg	2	$119.90
S412988-25mg	25mg	2	$199.90
S412988-50mg	50mg	1	$359.90
S412988-100mg	100mg	1	$512.90

View related series

Class A GPCR (4138) GPCR/G Protein (3172) Neuronal Signaling (3320) Orexin Receptor (OX Receptor) (38) OX1 receptor Antagonist (25) OX2 receptor Antagonist (27)

Basic Description

Synonyms	JNJ42847922 \| JNJ-42847922 \| ((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 \| Seltorexant (USAN/INN) \| JNJ-922 \| [2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydro
Specifications & Purity	Moligand™, ≥98%
Biochemical and Physiological Mechanisms	Seltorexant (JNJ-42847922) is a potent, selective and orally active antagonist of orexin-2 receptor (OX2R) with pKi of 8.0 and 8.1 for human OX2R and rat OX2R, respectively. Seltorexant (JNJ-42847922) crosses the blood-brain barrier and quickly occupies O
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
Action Type	ANTAGONIST
Mechanism of action	Antagonist of OX 1 receptor;Antagonist of OX 2 receptor
Product Description	Information Seltorexant (JNJ-42847922) is a potent, selective and orally active antagonist of orexin-2 receptor (OX2R) with pKi of 8.0 and 8.1 for human OX2R and rat OX2R, respectively. Seltorexant (JNJ-42847922) crosses the blood-brain barrier and quickly occupies OX2R binding sites in the rat brain.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Triazoles
      - Level5 Phenyltriazoles
        Level6 Phenyl-1,2,3-triazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Triazoles
Intermediate Tree Nodes	Phenyltriazoles
Direct Parent	Phenyl-1,2,3-triazoles
Alternative Parents	2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives N-acylpyrrolidines Dialkylarylamines Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides Vinylogous halides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organooxygen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenyl-1,2,3-triazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Dialkylarylamine - N-acylpyrrolidine - Aminopyrimidine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Tertiary carboxylic acid amide - Pyrrolidine - Vinylogous halide - Heteroaromatic compound - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Amine - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	2.8

Associated Targets(Human)

HCRTR1 Tclin Orexin receptor type 1 (2 Activities)

Discover Target: HCRTR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HCRTR2 Tclin Orexin receptor type 2 (4 Activities)

Discover Target: HCRTR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

HCRTR1 Tclin Orexin receptor 1 (5435 Activities)

Discover Target: HCRTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCRTR2 Tclin Orexin receptor 2 (5902 Activities)

Discover Target: HCRTR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
INCHI	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
InChIKey	SQOCEMCKYDVLMM-UHFFFAOYSA-N
Smiles	CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C
Isomeric SMILES	CC1=CC(=NC(=N1)N2CC3CN(CC3C2)C(=O)C4=C(C=CC=C4F)N5N=CC=N5)C
Alternate CAS	1293281-49-8
PubChem CID	67116280
MeSH Entry Terms	((3aR,6aS)-5-(4,6-Dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2,3-triazol-2-yl)phenyl)methanone;JNJ-42847922;Methanone, ((3aR,6aS)-5-(4,6-dimethyl-2-pyrimidinyl)hexahydropyrrolo(3,4-c)pyrrol-2(1H)-yl)(2-fluoro-6-(2H-1,2
Molecular Weight	407.44

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

12 results found

Lot Number	Certificate Type	Date	Item
C2412473	Certificate of Analysis	Jan 25, 2024	S412988
C2412474	Certificate of Analysis	Jan 25, 2024	S412988
C2412475	Certificate of Analysis	Jan 25, 2024	S412988
C2412476	Certificate of Analysis	Jan 25, 2024	S412988
C2412477	Certificate of Analysis	Jan 25, 2024	S412988
C2412478	Certificate of Analysis	Jan 25, 2024	S412988
C2412479	Certificate of Analysis	Jan 25, 2024	S412988
C2412480	Certificate of Analysis	Jan 25, 2024	S412988
C2412481	Certificate of Analysis	Jan 25, 2024	S412988
C2412482	Certificate of Analysis	Jan 25, 2024	S412988
C2412483	Certificate of Analysis	Jan 25, 2024	S412988
C2412484	Certificate of Analysis	Jan 25, 2024	S412988

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Chemical and Physical Properties

Molecular Weight	407.400 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	407.187 Da
Monoisotopic Mass	407.187 Da
Topological Polar Surface Area	80.000 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	608.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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