pavinetant - Moligand™, ≥98% , Neurokinin 3 receptor antagonist, CAS No.941690-55-7, Neurokinin 3 receptor antagonist

CAS: 941690-55-7 Cat. No.: P612631 分子式: C₂₆H₂₅N₃O₃S 分子量: 459.56 PubChem CID: 23649245

GRADE & PURITY Moligand™, ≥98%

Synonyms

Pavinetant (USAN/INN) | CHEBI:140478 | DB11692 | AZD4901 | AZD-4901 | pavinetantum | 3-[(methanesulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide | 3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide | BDBM

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Pavinetant (MLE-4901) is a neurokinin-3 receptor (NK3R) antagonist.

Specifications

同義語

Pavinetant (USAN/INN) | CHEBI:140478 | DB11692 | AZD4901 | AZD-4901 | pavinetantum | 3-[(methanesulfonyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide | 3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide | BDBM

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

ANTAGONIST

作用メカニズム

Neurokinin 3 receptor antagonist

純度

≥98%

名前と識別子

• パブケム・シド: 528768724
• カノニカル・スマイル: CCC(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C
• IUPAC Name: 3-(methanesulfonamido)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
• InChIKey: QYTBBBAHNIWFOD-NRFANRHFSA-N
• INCHI: 1S/C26H25N3O3S/c1-3-21(18-12-6-4-7-13-18)28-26(30)23-20-16-10-11-17-22(20)27-24(19-14-8-5-9-15-19)25(23)29-33(2,31)32/h4-17,21,29H,3H2,1-2H3,(H,28,30)/t21-/m0/s1
• 異性体SMILES: CC[C@@H](C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)NS(=O)(=O)C
• PubChem CID: 23649245
• 分子量: 459.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Quinoline carboxamides Phenylpyridines Pyridinecarboxylic acids and derivatives Phenylpropanes Organosulfonamides Organic sulfonamides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Secondary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Quinoline-4-carboxamide - 2-phenylpyridine - Phenylpropane - Pyridine carboxylic acid or derivatives - Monocyclic benzene moiety - Pyridine - Benzenoid - Organic sulfonic acid amide - Organosulfonic acid amide - Heteroaromatic compound - Vinylogous amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Organosulfonic acid or derivatives - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with 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

関連ターゲット（人間）

TACR3 Tchem Neuromedin-K receptor (2 Activities)

Discover Target: TACR3

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 459.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 459.162 Da
• Monoisotopic Mass: 459.162 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 740.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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