L 760735 - Moligand™, ≥99%(HPLC) , Antagonist of NK 1 receptor, CAS No.188923-01-5, Antagonist of NK 1 receptor

CAS: 188923-01-5 Cat. No.: L287080 Summenformel: C₂₆H₂₈F₇N₅O₂•HCl Molekulargewicht: 611.98 PubChem CID: 9809076

GRADE & PURITY Moligand™, ≥99%(HPLC)

Synonyms

J-012179 | DTXSID30430977 | UNII-E4C3XGZ4U7 | 1-(4-(((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine hydrochloride | L 760735 | E4C3XGZ4U7 | 1-[5-[[(2R,3S)-2-[(1R

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

J-012179 | DTXSID30430977 | UNII-E4C3XGZ4U7 | 1-(4-(((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,3-triazol-5-yl)-N,N-dimethylmethanamine hydrochloride | L 760735 | E4C3XGZ4U7 | 1-[5-[[(2R,3S)-2-[(1R

Spezifikationen & Reinheit

Moligand™, ≥99%(HPLC)

Biochemische und physiologische Mechanismen

High affinity NK1receptor antagonist (IC50= 0.19 nM at human NK1receptors). Selective (>300-fold) over h-NK2and h-NK3receptors. Exhibits anxiolytic and antidepressant-like effects. Orally active.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of NK 1 receptor

Reinheit

≥99%(HPLC)

Namen und Kennungen

• Kanonisches Lächeln: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNN=C3CN(C)C)C4=CC=C(C=C4)F.Cl
• IUPAC Name: 1-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine;hydrochloride
• InChIKey: VZBKOBSSEVXFNF-QIRDZIKRSA-N
• INCHI: 1S/C26H28F7N5O2.ClH/c1-15(17-10-18(25(28,29)30)12-19(11-17)26(31,32)33)40-24-23(16-4-6-20(27)7-5-16)38(8-9-39-24)14-22-21(13-37(2)3)34-36-35-22;/h4-7,10-12,15,23-24H,8-9,13-14H2,1-3H3,(H,34,35,36);1H/t15-,23+,24-;/m1./s1
• Isomere SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NNN=C3CN(C)C)C4=CC=C(C=C4)F.Cl
• PubChem CID: 9809076
• Molekulargewicht: 611.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Trifluoromethylbenzenes Fluorobenzenes Aralkylamines Aryl fluorides Triazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organofluorides Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Trifluoromethylbenzene - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,3-triazole - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Acetal - Hydrochloride - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Organooxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• External Descriptors: Not available

Data sources

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

Zugehörige Ziele (menschlich)

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:water, Max Conc. mg/mL: 18.36, Max Conc. mM: 30; Solvent:DMSO, Max Conc. mg/mL: 30.6, Max Conc. mM: 50
• Molekulargewicht: 612.000 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 8
• Exact Mass: 611.19 Da
• Monoisotopic Mass: 611.19 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 774.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥99% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 188923-01-5, the molecular formula is C26H28F7N5O2?(HCl), and the molecular weight is 611.98 g/mol. InChIKey VZBKOBSSEVXFNF-QIRDZIKRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.