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

CAS: 941690-55-7 Cat. No.: P612631 Formula: C₂₆H₂₅N₃O₃S Molecular Weight: 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

Overview

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

Specifications

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

Specifications & Purity

Moligand™, ≥98%

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.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Neurokinin 3 receptor antagonist

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528768724
• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 459.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

TACR3 Tchem Neuromedin-K receptor (2 Activities)

Discover Target: TACR3

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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