imnopitant - Moligand™ , Antagonist of NK 1 receptor, CAS No.290297-57-3, Antagonist of NK 1 receptor

CAS: 290297-57-3 Cat. No.: I611044 PubChem CID: 9808518

GRADE & PURITY Moligand™

Synonyms

AKOS040759835 | N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-6-(4-methylpiperazin-1-yl)-4-o-tolylnicotinamide | compound 20 [PMID: 16332435] | BDBM50178565 | F1516R3E77 | Imnopitant | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6

Storage

Room temperature

Specifications

Synonyme

AKOS040759835 | N-(3,5-bis(trifluoromethyl)benzyl)-N-methyl-6-(4-methylpiperazin-1-yl)-4-o-tolylnicotinamide | compound 20 [PMID: 16332435] | BDBM50178565 | F1516R3E77 | Imnopitant | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

ANTAGONIST

Mechanismus der Wirkung

Antagonist of NK 1 receptor

Namen und Kennungen

• Kanonisches Lächeln: CN1CCN(CC1)c1ncc(c(c1)c1ccccc1C)C(=O)N(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide
• InChIKey: HCNNJLLLMSVTFH-UHFFFAOYSA-N
• INCHI: 1S/C28H28F6N4O/c1-18-6-4-5-7-22(18)23-15-25(38-10-8-36(2)9-11-38)35-16-24(23)26(39)37(3)17-19-12-20(27(29,30)31)14-21(13-19)28(32,33)34/h4-7,12-16H,8-11,17H2,1-3H3
• Isomere SMILES: CC1=CC=CC=C1C2=CC(=NC=C2C(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
• PubChem CID: 9808518

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Phenylpyridines Trifluoromethylbenzenes Nicotinamides Dialkylarylamines Aminopyridines and derivatives Toluenes N-methylpiperazines Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Trialkylamines Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Nicotinamide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Aminopyridine - Toluene - Imidolactam - Benzenoid - Monocyclic benzene moiety - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Alkyl halide - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 550.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 550.217 Da
• Monoisotopic Mass: 550.217 Da
• Topological Polar Surface Area: 39.700 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 793.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Häufig gestellte Fragen

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 room temperature.

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

The CAS Number is 290297-57-3. InChIKey HCNNJLLLMSVTFH-UHFFFAOYSA-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.