Ralmitaront - Moligand™, ≥98% , Agonist of TA 1 receptor, CAS No.2133417-13-5, Agonist of TA 1 receptor

CAS: 2133417-13-5 Cat. No.: R613090 Molecular Weight: 314.38

GRADE & PURITY Moligand™, ≥98%

Synonyms

(s)-5-ethyl-4-methyl-n-(4-(morpholin-2-yl)phenyl)-1h-pyrazole-3-carboxamide | 5-Ethyl-4-methyl-N-{4-[(2S)-morpholin-2-yl]phenyl}-1H-pyrazole-3-carboxamide | 5-Ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-3-carboxamide | DTXSID901336976

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Ralmitaront (RO6889450) is an agonist of trace amine-associated receptor 1 (TAAR1) with a EC50 value of 110.4 nM. Ralmitaront has antipsychotic, cognitively improvement, and antidepressant activity in rodents. Ralmitaront can be used as a neurosuppressant in the study of neuro-related diseases, such as schizophrenia (SCZ), schizoaffective disorder .

Specifications

Synonyms

(s)-5-ethyl-4-methyl-n-(4-(morpholin-2-yl)phenyl)-1h-pyrazole-3-carboxamide | 5-Ethyl-4-methyl-N-{4-[(2S)-morpholin-2-yl]phenyl}-1H-pyrazole-3-carboxamide | 5-Ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-3-carboxamide | DTXSID901336976

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

AGONIST

Mechanism of action

Agonist of TA 1 receptor

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCC1=C(C(=NN1)C(=O)NC2=CC=C(C=C2)C3CNCCO3)C
• IUPAC Name: 5-ethyl-4-methyl-N-[4-[(2S)-morpholin-2-yl]phenyl]-1H-pyrazole-3-carboxamide
• InChIKey: XHHXGKRFUPEPFM-OAHLLOKOSA-N
• INCHI: 1S/C17H22N4O2/c1-3-14-11(2)16(21-20-14)17(22)19-13-6-4-12(5-7-13)15-10-18-8-9-23-15/h4-7,15,18H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)/t15-/m1/s1
• Isomeric SMILES: CCC1=C(C(=NN1)C(=O)NC2=CC=C(C=C2)[C@H]3CNCCO3)C
• Alternate CAS: 2133417-13-5
• Molecular Weight: 314.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Phenylmorpholines N-acyl amines Pyrazoles Heteroaromatic compounds Amino acids and derivatives Oxacyclic compounds Hydrazones Dialkylamines Dialkyl ethers Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Phenylmorpholine - Fatty acyl - Oxazinane - N-acyl-amine - Morpholine - Fatty amide - Heteroaromatic compound - Pyrazole - Azole - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Hydrazone - Ether - Secondary aliphatic amine - Dialkyl ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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)

TAAR1 Tclin Trace amine-associated receptor 1 (0 Activities)

Discover Target: TAAR1

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

Chemical and Physical Properties

• Molecular Weight: 314.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 314.174 Da
• Monoisotopic Mass: 314.174 Da
• Topological Polar Surface Area: 79.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 398.000
• 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