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 Molecular Weight: 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

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

Specifications & Purity

Moligand™, ≥99%(HPLC)

Biochemical and Physiological Mechanisms

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

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 NK 1 receptor

Purity

≥99%(HPLC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 611.98

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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

Chemical and Physical Properties

• Solubility: Solvent:water, Max Conc. mg/mL: 18.36, Max Conc. mM: 30; Solvent:DMSO, Max Conc. mg/mL: 30.6, Max Conc. mM: 50
• Molecular Weight: 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