Nolpitantium - Moligand™, ≥95% , Antagonist of NK 1 receptor, CAS No.155418-05-6, Antagonist of NK 1 receptor

CAS: 155418-05-6 Cat. No.: N612356 Formule: C₃₇H₄₅Cl₂N₂O₂ Poids moléculaire: 620.67

GRADE & PURITY Moligand™, ≥95%

Synonyms

1-(2-{(S)-3-(3,4-Dichloro-phenyl)-1-[2-(3-isopropoxy-phenyl)-acetyl]-piperidin-3-yl}-ethyl)-4-phenyl-1-azonia-bicyclo[2.2.2]octane; chloride | BDBM50070546 | Q27087988 | SCHEMBL2142512 | NR72W2V70N | SR-140333 | SR 140,333 | UNII-NR72W2V70N | 1-Azoniabicy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Nolpitantium Free Base is a highly selective nonpeptide antagonist of neurokinin-1 (NK1) receptor. Nolpitantium potently, selectively and competitively inhibited substance P binding to NK1 receptors from various animal species, including humans. In vitro, it was a potent antagonist in functional assays for NK1 receptors such as [Sar9, Met(O2)11]substance P-induced endothelium-dependent relaxation of rabbit pulmonary artery and contraction of guinea-pig ileum. Up to 1 mkM, Nolpitantium had no effect in bioassays for NK2 and NK3 receptors. The antagonism exerted by Nolpitantium toward NK1 receptors was apparently non-competitive, with pD2' values between 9.65 and 10.16 in the different assays. Nolpitantium also blocked in vitro [Sar9, Met(O2)11]substance P-induced release of acetylcholine from rat striatum. In vivo, Nolpitantium exerted highly potent antagonism toward [Sar9, Met(O2)11]substance P-induced hypotension in dogs, bronchoconstriction in guinea-pig) and plasma extrava.

Specifications

Synonymes

1-(2-{(S)-3-(3,4-Dichloro-phenyl)-1-[2-(3-isopropoxy-phenyl)-acetyl]-piperidin-3-yl}-ethyl)-4-phenyl-1-azonia-bicyclo[2.2.2]octane; chloride | BDBM50070546 | Q27087988 | SCHEMBL2142512 | NR72W2V70N | SR-140333 | SR 140,333 | UNII-NR72W2V70N | 1-Azoniabicy

Spécifications et pureté

Moligand™, ≥95%

Conditions de stockage de stockage

Store at -20°C,Argon charged

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of NK 1 receptor

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC(Oc1cccc(c1)CC(=O)N1CCC[C@](C1)(CC[N+]12CCC(CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C

IUPAC Name

1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

InChIKey

RPDFDSQFBCJTDY-GAQXSTBRSA-N

INCHI

1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36?,37-,41?/m1/s1

Isomères SMILES

CC(C)OC1=CC=CC(=C1)CC(=O)N2CCC[C@](C2)(CC[N+]34CCC(CC3)(CC4)C5=CC=CC=C5)C6=CC(=C(C=C6)Cl)Cl

Poids moléculaire

620.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylacetamides N-acylpiperidines Quinuclidines Phenoxy compounds Phenol ethers Dichlorobenzenes Alkyl aryl ethers Aralkylamines Aryl chlorides Tetraalkylammonium salts Tertiary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organochlorides Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Phenylacetamide - N-acyl-piperidine - 1,2-dichlorobenzene - Phenoxy compound - Phenol ether - Quinuclidine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxamide group - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic salt - Organic oxygen compound - Organohalogen compound - Organic nitrogen compound - Amine - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organopnictogen compound - Organic oxide - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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

Cibles associées (humaines)

TACR1 Tclin Substance-P receptor (0 Activities)

Discover Target: TACR1

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

Propriétés chimiques et physiques

• Poids moléculaire: 620.700 g/mol
• XLogP3: 8.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 619.286 Da
• Monoisotopic Mass: 619.286 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 43
• Formal Charge: 1
• Complexity: 913.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). 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 under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 155418-05-6, the molecular formula is C37H45Cl2N2O2, and the molecular weight is 620.67 g/mol. InChIKey RPDFDSQFBCJTDY-GAQXSTBRSA-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.