GR 203040 - ≥98%(HPLC) , CAS No.168398-02-5

CAS: 168398-02-5 Cat. No.: G287642 Peso molecular: 437.37 PubChem CID: 127943

GRADE & PURITY ≥98%(HPLC)

Synonyms

SCHEMBL8529468 | (2-Methoxy-5-tetrazol-1-ylbenzyl)(2-phenylpiperidin-3-yl)amine | UYDCUPIPQXAELR-OINVMNEBSA-N | AKOS030566080 | BG166435 | 168398-02-5 (HCl) | GR-203040 hydrochloride | DTXSID60937484 | 3-Piperidinamine, N-((2-methoxy-5-(1H-tetrazol-1-yl)p

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

SCHEMBL8529468 | (2-Methoxy-5-tetrazol-1-ylbenzyl)(2-phenylpiperidin-3-yl)amine | UYDCUPIPQXAELR-OINVMNEBSA-N | AKOS030566080 | BG166435 | 168398-02-5 (HCl) | GR-203040 hydrochloride | DTXSID60937484 | 3-Piperidinamine, N-((2-methoxy-5-(1H-tetrazol-1-yl)p

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent and selective NK1receptor antagonist. Potently inhibits substance P binding to NK1receptors (pKi = 10.1 to 10.5). Displays antiemetic activityin vivo.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

ANTAGONIST

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)N2C=NN=N2)CNC3CCCNC3C4=CC=CC=C4.Cl.Cl
• IUPAC Name: (2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
• InChIKey: UYDCUPIPQXAELR-OINVMNEBSA-N
• INCHI: 1S/C20H24N6O.2ClH/c1-27-19-10-9-17(26-14-23-24-25-26)12-16(19)13-22-18-8-5-11-21-20(18)15-6-3-2-4-7-15;;/h2-4,6-7,9-10,12,14,18,20-22H,5,8,11,13H2,1H3;2*1H/t18-,20-;;/m0../s1
• Isómeros SMILES: COC1=C(C=C(C=C1)N2C=NN=N2)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4.Cl.Cl
• WGK Alemania: 3
• PubChem CID: 127943
• Peso molecular: 437.37

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: Phenyltetrazoles and derivatives Methoxyanilines Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Benzylamines Alkyl aryl ethers Aminopiperidines Aralkylamines Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Phenyltetrazole - Methoxyaniline - Anisole - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Methoxybenzene - Aralkylamine - Alkyl aryl ether - 3-aminopiperidine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Tetrazole - Azole - Secondary amine - Azacycle - Secondary aliphatic amine - Ether - Organopnictogen compound - Organonitrogen compound - Amine - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrochloride - Hydrocarbon derivative - Aromatic heteromonocyclic 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)

TACR1 Tclin Substance-P receptor (2 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 8.75, Max Conc. mM: 20; Solvent:DMSO, Max Conc. mg/mL: 8.75, Max Conc. mM: 20
• Peso molecular: 437.400 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 436.155 Da
• Monoisotopic Mass: 436.155 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 446.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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: 3

XLogP3