Tradipitant - Moligand™, ≥97% , Neurokinin 1 receptor antagonist, CAS No.622370-35-8, Neurokinin 1 receptor antagonist

CAS: 622370-35-8 Cat. No.: T176963 Summenformel: C₂₈H₁₆ClF₆N₅O Molekulargewicht: 587.903 PubChem CID: 9916461

GRADE & PURITY Moligand™, ≥97%

Synonyms

NY0COC51FI | STL564766 | {2-[1-(3,5-bis-trifluoromethyl-benzyl)-5-pyridin-4-yl-1H-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chloro-phenyl)-methanone | LY686017

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

NY0COC51FI | STL564766 | {2-[1-(3,5-bis-trifluoromethyl-benzyl)-5-pyridin-4-yl-1H-[1,2,3]triazol-4-yl]-pyridin-3-yl}-(2-chloro-phenyl)-methanone | LY686017

Spezifikationen & Reinheit

Moligand™, ≥97%

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

Neurokinin 1 receptor antagonist

Reinheit

≥97%

Produkteigenschaften

• ALogP: 6.2

Namen und Kennungen

• Pubchem Sid: 528772038
• Kanonisches Lächeln: C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl
• IUPAC Name: [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]pyridin-3-yl]-(2-chlorophenyl)methanone
• InChIKey: CAVRKWRKTNINFF-UHFFFAOYSA-N
• INCHI: 1S/C28H16ClF6N5O/c29-22-6-2-1-4-20(22)26(41)21-5-3-9-37-23(21)24-25(17-7-10-36-11-8-17)40(39-38-24)15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35/h1-14H,15H2
• Isomere SMILES: C1=CC=C(C(=C1)C(=O)C2=C(N=CC=C2)C3=C(N(N=N3)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=NC=C5)Cl
• PubChem CID: 9916461
• Molekulargewicht: 587.903

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Pyridyl-1,2,3-triazoles Trifluoromethylbenzenes Pyridinecarboxylic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Heteroaromatic compounds Vinylogous halides Triazoles Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - Pyridyltriazole - Pyridyl-1,2,3-triazole - Trifluoromethylbenzene - Pyridine carboxylic acid or derivatives - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Triazole - Vinylogous halide - Heteroaromatic compound - 1,2,3-triazole - Azole - Organoheterocyclic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and 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

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

• Molekulargewicht: 587.900 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 587.095 Da
• Monoisotopic Mass: 587.095 Da
• Topological Polar Surface Area: 73.600 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 865.000
• 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