SR142948A - Moligand™ , Antagonist of NTS 1 receptor, CAS No.S613693, Antagonist of NTS 1 receptor

CAS: S613693 Cat. No.: S613693 PubChem CID: 5311451

GRADE & PURITY Moligand™

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

Room temperature

Specifications

Sinónimos

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-

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of NTS 1 receptor

Nombres e identificadores

• Sonrisas canónicas: COc1cccc(c1c1cc(nn1c1ccc(cc1C(C)C)C(=O)N(CCCN(C)C)C)C(=O)NC1(C(=O)O)C2CC3CC1CC(C2)C3)OC
• IUPAC Name: 2-[[5-(2,6-dimethoxyphenyl)-1-[4-(3-dimethylaminopropyl-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)
• Isómeros 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
• PubChem CID: 5311451

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

NTSR1 Tchem Neurotensin receptor type 1 (1 Activities)

Discover Target: NTSR1

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

NTSR2 Tchem Neurotensin receptor type 2 (0 Activities)

Discover Target: NTSR2

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

Propiedades químicas y físicas

• Peso molecular: 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