SR 142948 hydrate - Moligand™, ≥97%(HPLC) , Antagonist of NTS 1 receptor, CAS No.184162-64-9, Antagonist of NTS 1 receptor

CAS: 184162-64-9 Cat. No.: S287588 Formule: C₃₉H₅₁N₅O₆·xH₂O Poids moléculaire: 685.86(anhydrous)

GRADE & PURITY Moligand™, ≥97%(HPLC)

Synonyms

HMS3080F16 | SR142948 | SR-142948 | 184162-64-9 (free base) | E98719 | 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid | 2-[5-(2,6-dimethoxyphenyl)-1-

Storage

A conserver entre 2 et 8°C

Shipped In

Glace humide

Specifications

Synonymes

HMS3080F16 | SR142948 | SR-142948 | 184162-64-9 (free base) | E98719 | 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid | 2-[5-(2,6-dimethoxyphenyl)-1-

Spécifications et pureté

Moligand™, ≥97%(HPLC)

Mécanismes biochimiques et physiologiques

Antagoniste non peptidique puissant des récepteurs de la neurotensine (NT) qui se lie avec une grande affinité (IC50= 0,32 - 3,96 nM ; Ki< 10 nM). Atténue l'hyperactivité induite par l'amphétamine et est actif par voie orale in vivo.

Conditions de stockage de stockage

A conserver entre 2 et 8°C

Expédié en

Glace humide

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Antagonist of NTS 1 receptor

Pureté

≥97%(HPLC)

Noms et identifiants

Pubchem Sid

528767170

Sourires canoniques

CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC

IUPAC Name

2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methylcarbamoyl]-2-propan-2-ylphenyl]pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid

InChIKey

LWULHXVBLMWCHO-UHFFFAOYSA-N

INCHI

1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)

Isomères SMILES

CC(C)C1=C(C=CC(=C1)C(=O)N(C)CCCN(C)C)N2C(=CC(=N2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)C6=C(C=CC=C6OC)OC

CAS alternatif

184162-64-9

Termes d'entrée MeSH

SR 142948;SR-142948

Poids moléculaire

685.86(anhydrous)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids
• Alternative Parents: Phenylpyrazoles Dimethoxybenzenes Benzamides Cumenes Phenylpropanes 2-heteroaryl carboxamides Anisoles Benzoyl derivatives Phenoxy compounds Pyrazole-5-carboxamides Alkyl aryl ethers Heteroaromatic compounds Tertiary carboxylic acid amides Secondary carboxylic acid amides Amino acids Trialkylamines Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acyl-alpha-amino acid - Phenylpyrazole - Dimethoxybenzene - M-dimethoxybenzene - Phenylpropane - Cumene - Benzoic acid or derivatives - Benzamide - 2-heteroaryl carboxamide - Benzoyl - Methoxybenzene - Anisole - Phenoxy compound - Pyrazole-5-carboxamide - Phenol ether - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Pyrazole - Tertiary carboxylic acid amide - Azole - Amino acid - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Ether - Organoheterocyclic compound - Carboxylic acid - Azacycle - Amine - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
• 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

Cibles associées (humaines)

NTSR1 Tchem Neurotensin receptor type 1 (5 Activities)

Discover Target: NTSR1

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

NTSR2 Tchem Neurotensin receptor type 2 (1 Activities)

Discover Target: NTSR2

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

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 51.44, Max Conc. mM: 75; Solvent:water, Max Conc. mg/mL: 17.15, Max Conc. mM: 25
• Poids moléculaire: 685.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 685.384 Da
• Monoisotopic Mass: 685.384 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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