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 Molecular Weight: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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-

Specifications & Purity

Moligand™, ≥97%(HPLC)

Biochemical and Physiological Mechanisms

Potent non-peptide neurotensin (NT) receptor antagonist that binds with high affinity (IC50= 0.32 - 3.96 nM; Ki< 10 nM).

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

Antagonist of NTS 1 receptor

Purity

≥97%(HPLC)

Names and Identifiers

• Canonical 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
• 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)
• Isomeric 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
• Alternate CAS: 184162-64-9
• MeSH Entry Terms: SR 142948;SR-142948
• Molecular Weight: 685.86(anhydrous)

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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

Associated Targets(Human)

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)

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 51.44, Max Conc. mM: 75; Solvent:water, Max Conc. mg/mL: 17.15, Max Conc. mM: 25
• Molecular Weight: 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