Elinzanetant - ≥98% , Neurokinin 3 receptor antagonist, CAS No.929046-33-3, Neurokinin 3 receptor antagonist

CAS: 929046-33-3 Cat. No.: E650387 Molecular Weight: 668.64 EC Number: 629-865-8 PubChem CID: 16063568

GRADE & PURITY ≥98%

Synonyms

Elinzanetant | HY-109171 | ELINZANETANT [WHO-DD] | NZW2BOW35N | WHO 10952 | BAY3427080 | Benzamide, 3-(5-methyl-2-tbenzeneacetamide, N-(4-(4-fluoro-2-methylphenyl)-6-((7S,9aS)-hexahydro-7-(hydroxymethyl)pyrazino(2,1-C)(1,4)oxazin-8(1H)-yl)-3-pyridinyl)-N,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Elinzanetant is a neurokinin receptors antagonist used for the research of Schizophrenia.

Form:Solid

Specifications

Synonyms

Elinzanetant | HY-109171 | ELINZANETANT [WHO-DD] | NZW2BOW35N | WHO 10952 | BAY3427080 | Benzamide, 3-(5-methyl-2-tbenzeneacetamide, N-(4-(4-fluoro-2-methylphenyl)-6-((7S, 9aS)-hexahydro-7-(hydroxymethyl)pyrazino(2, 1-C)(1, 4)oxazin-8(1H)-yl)-3-pyridinyl)-N,

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Elinzanetant is a neurokinin receptors antagonist used for the research of Schizophrenia.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Mechanism of action

Neurokinin 3 receptor antagonist

Purity

≥98%

Product Properties

• ALogP: 5.9

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO
• IUPAC Name: N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• InChIKey: DWRIJNIPBUFCQS-DQEYMECFSA-N
• INCHI: 1S/C33H35F7N4O3/c1-19-9-23(34)5-6-26(19)27-13-29(44-16-25-18-47-8-7-43(25)15-24(44)17-45)41-14-28(27)42(4)30(46)31(2,3)20-10-21(32(35,36)37)12-22(11-20)33(38,39)40/h5-6,9-14,24-25,45H,7-8,15-18H2,1-4H3/t24-,25-/m0/s1
• Isomeric SMILES: CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO
• PubChem CID: 16063568
• Molecular Weight: 668.64

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Phenylpyridines N-arylpiperazines Trifluoromethylbenzenes Phenylacetamides Phenylpropanes Dialkylarylamines Aminopyridines and derivatives Toluenes Fluorobenzenes N-alkylpiperazines Aryl fluorides Imidolactams Morpholines Heteroaromatic compounds Tertiary carboxylic acid amides 1,3-aminoalcohols Amino acids and derivatives Trialkylamines Dialkyl ethers Azacyclic compounds Oxacyclic compounds Alkyl fluorides Hydrocarbon derivatives Primary alcohols Carbonyl compounds Organofluorides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Phenylacetamide - Phenylpropane - Dialkylarylamine - Aminopyridine - Fluorobenzene - Halobenzene - Toluene - N-alkylpiperazine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Morpholine - Oxazinane - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - 1,3-aminoalcohol - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Primary alcohol - Organofluoride - Carbonyl group - Alkyl fluoride - Alcohol - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Alkyl halide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (149.56 mM; Need ultrasonic)
• Molecular Weight: 668.600 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 668.26 Da
• Monoisotopic Mass: 668.26 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1060.000
• 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