Orvepitant , Neurokinin 1 receptor antagonist, CAS No.579475-18-6, Neurokinin 1 receptor antagonist

CAS: 579475-18-6 Cat. No.: O669021 Fórmula: C₃₁H₃₅F₇N₄O₂ Peso molecular: 628.6 PubChem CID: 9852175

Synonyms

Orvepitant | GW823296X | IIU6V0W3JD | GW-823296X | Gw-823296 | GW823296 | (2R,4S)-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-((S)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)piperidine-1-carboxamide | (2R,4S)-N

Storage

Room temperature

Specifications

Sinónimos

Orvepitant | GW823296X | IIU6V0W3JD | GW-823296X | Gw-823296 | GW823296 | (2R,4S)-N-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methyl-4-((S)-6-oxohexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)piperidine-1-carboxamide | (2R,4S)-N

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

ANTAGONIST

Mecanismo de acción

Neurokinin 1 receptor antagonist

Propiedades del producto

• ALogP: 5.4

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5C(C4)CCC5=O
• IUPAC Name: (2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• InChIKey: XWNBGDJPEXZSQM-VZOBGQTKSA-N
• INCHI: 1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
• Isómeros SMILES: CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5[C@H](C4)CCC5=O
• PubChem CID: 9852175
• Peso molecular: 628.6

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Trifluoromethylbenzenes Piperidinecarboxamides Aminopiperidines Aralkylamines Toluenes Fluorobenzenes N-alkylpiperazines Aryl fluorides Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Ureas Amino acids and derivatives Lactams Trialkylamines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic oxides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Trifluoromethylbenzene - 1-piperidinecarboxamide - Piperidinecarboxamide - 4-aminopiperidine - Toluene - Fluorobenzene - Aralkylamine - Halobenzene - N-alkylpiperazine - Aryl fluoride - Aryl halide - N-alkylpyrrolidine - Benzenoid - 1,4-diazinane - Monocyclic benzene moiety - Piperazine - 2-pyrrolidone - Pyrrolidone - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Urea - Lactam - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Alkyl fluoride - Amine - Hydrocarbon derivative - Alkyl halide - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Objetivos asociados (humanos)

SIGMAR1 Tclin Sigma non-opioid intracellular receptor 1 (1 Activities)

Discover Target: SIGMAR1

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

TACR1 Tclin Substance-P receptor (1 Activities)

Discover Target: TACR1

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

TACR1 Tclin Neurokinin 1 receptor (6273 Activities)

Discover Target: TACR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTAFR Tchem Platelet activating factor receptor (2575 Activities)

Discover Target: PTAFR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Sigmar1 Sigma opioid receptor (160 Activities)

Discover Target: Sigmar1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Meriones unguiculatus (417 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Canis familiaris (36305 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Callithrix jacchus (111 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 628.600 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 628.265 Da
• Monoisotopic Mass: 628.265 Da
• Topological Polar Surface Area: 47.100 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1020.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

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

The CAS Number is 579475-18-6, the molecular formula is C31H35F7N4O2, and the molecular weight is 628.6 g/mol. InChIKey XWNBGDJPEXZSQM-VZOBGQTKSA-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.