ezlopitant - Moligand™ , Neurokinin 1 receptor antagonist, CAS No.147116-64-1, Neurokinin 1 receptor antagonist

CAS: 147116-64-1 Cat. No.: E610264 Peso molecular: 454.6 PubChem CID: 188927

GRADE & PURITY Moligand™

Synonyms

Ezlopitant [USAN:INN] | (7S,8S)-7-[di(phenyl)methyl]-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-8-amine | (2S,3S)-2-(Diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine | DTXSID601318557 |

Storage

Room temperature

Specifications

Sinónimos

Ezlopitant [USAN:INN] | (7S, 8S)-7-[di(phenyl)methyl]-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-8-amine | (2S, 3S)-2-(Diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine | DTXSID601318557 |

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Neurokinin 1 receptor antagonist

Propiedades del producto

• ALogP: 6.5

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC(=C(C=C1)OC)CNC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3
• IUPAC Name: (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
• InChIKey: XPNMCDYOYIKVGB-CONSDPRKSA-N
• INCHI: 1S/C31H38N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,22,25,29-32H,16-19,21H2,1-3H3/t30-,31-/m0/s1
• Isómeros SMILES: CC(C)C1=CC(=C(C=C1)OC)CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
• CAS alternativo: 147116-64-1
• PubChem CID: 188927
• Términos de entrada MeSH: (2S,3S,4S)-2-diphenylmethyl-3-(5-isopropyl-2-methoxybenzylamino)-1-azabicyclo(2.2.2)octane;1-Azabicyclo(2.2.2)octan-3-amine, 2-(diphenylmethyl)-N- ((2-methoxy-5-(1-methylethyl)phenyl)methyl)-, (2S-cis)-;2-diphenylmethyl-3-(5-isopropyl-2-methoxybenzylamino
• Peso molecular: 454.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylpropanes Cumenes Quinuclidines Phenylmethylamines Phenoxy compounds Methoxybenzenes Anisoles Benzylamines Alkyl aryl ethers Aminopiperidines Aralkylamines Trialkylamines Dialkylamines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Cumene - Phenylpropane - Anisole - Phenoxy compound - Benzylamine - Phenol ether - Methoxybenzene - Phenylmethylamine - Quinuclidine - Alkyl aryl ether - 3-aminopiperidine - Aralkylamine - Piperidine - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Ether - Secondary aliphatic amine - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

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)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

Objetivos asociados (no humanos)

Mustela putorius furo (1007 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 454.600 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 454.298 Da
• Monoisotopic Mass: 454.298 Da
• Topological Polar Surface Area: 24.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 585.000
• 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: 1