Velusetrag(TD-5108) - Moligand™, ≥98% , CAS No.866933-46-2

CAS: 866933-46-2 Cat. No.: V650953 Summenformel: C₂₅H₃₆N₄O₅S Molekulargewicht: 504.64

GRADE & PURITY Moligand™, ≥98%

Synonyms

MS-29375 | Velusetrag [USAN] | Serotonin 5-HT4 Receptor Agonists | N-[(1R,5S)-8-[(2R)-2-hydroxy-3-(methyl-methylsulfonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide | N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methyl

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

Velusetrag (TD-5108) is a selective agonist of serotonin 5-HT4 receptor (5-HT4R), with a pKi of 7.7. Velusetrag exhibits no affinity (Ki>10 μM) for 5-HT2A and 5-HT2B receptors. Velusetrag can be used for the research of gastrointestinal diseases and Parkinson's disease.

Specifications

Synonyme

MS-29375 | Velusetrag [USAN] | Serotonin 5-HT4 Receptor Agonists | N-[(1R,5S)-8-[(2R)-2-hydroxy-3-(methyl-methylsulfonylamino)propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide | N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methyl

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

Velusetrag (TD-5108) is an orally active, potent and selective agonist of serotonin 5-HT 4 receptor (5-HT4R) , with a pK i of 7.7. Velusetrag exhibits no affinity (K i >10 μM) for 5-HT 2A and 5-HT 2B receptors. Velusetrag can be used for the research of g

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

AGONIST

Reinheit

≥98%

Produkteigenschaften

• ALogP: 1.7

Namen und Kennungen

• Kanonisches Lächeln: CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3CC4CCC(C3)N4CC(CN(C)S(=O)(=O)C)O
• IUPAC Name: N-[(1S,5R)-8-[(2R)-2-hydroxy-3-[methyl(methylsulfonyl)amino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1-propan-2-ylquinoline-3-carboxamide
• InChIKey: HXLOHDZQBKCUCR-VTHDOGFWSA-N
• INCHI: 1S/C25H36N4O5S/c1-16(2)29-23-8-6-5-7-17(23)11-22(25(29)32)24(31)26-18-12-19-9-10-20(13-18)28(19)15-21(30)14-27(3)35(4,33)34/h5-8,11,16,18-21,30H,9-10,12-15H2,1-4H3,(H,26,31)/t18?,19-,20+,21-/m0/s1
• Isomere SMILES: CC(C)N1C2=CC=CC=C2C=C(C1=O)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C[C@H](CN(C)S(=O)(=O)C)O
• Alternative CAS-Nummer: 866933-46-2;866933-51-9
• MeSH-Eintrag: 1-isopropyl-2-oxo-1,2-dihydroquinoline-3-carboxylic acid ((1S,3R,5R)-8-((R)-2-hydroxy-3-(methanesulfonyl-methyl-amino)propyl)-8-aza-bicyclo(3.2.1)oct-3-yl)amide;TD-5108;TD5108;velusetrag
• Molekulargewicht: 504.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Quinolines and derivatives
      • Subclass Quinoline carboxamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Quinolines and derivatives
• Subclass: Quinoline carboxamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline-3-carboxamides
• Alternative Parents: Hydroquinolones Hydroquinolines Tropane alkaloids Pyridinecarboxylic acids and derivatives Pyridinones Benzenoids N-alkylpyrrolidines Piperidines Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Trialkylamines 1,2-aminoalcohols Amino acids and derivatives Lactams Secondary alcohols Azacyclic compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxamide - Dihydroquinolone - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Tropane alkaloid - Pyridinone - Organic sulfonic acid amide - Organosulfonic acid amide - Piperidine - N-alkylpyrrolidine - Benzenoid - Pyridine - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Sulfonyl - Vinylogous amide - Pyrrolidine - 1,2-aminoalcohol - Amino acid or derivatives - Carboxamide group - Lactam - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as quinoline-3-carboxamides. These are quinolines in which the quinoline ring system is substituted by one carboxamide group at the 3-position.
• 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

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HTR4 Tclin 5-hydroxytryptamine receptor 4 (3 Activities)

Discover Target: HTR4

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

Discover Target: HTR1A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1D Tclin Serotonin 1d (5-HT1d) receptor (2897 Activities)

Discover Target: HTR1D

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

Discover Target: HTR1B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Discover Target: HTR2A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Discover Target: HTR2C

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)

Discover Target: HTR4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Discover Target: HTR2B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR5A Tchem Serotonin 5a (5-HT5a) receptor (1433 Activities)

Discover Target: HTR5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR6 Tchem Serotonin 6 (5-HT6) receptor (9749 Activities)

Discover Target: HTR6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Homo sapiens (32628 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Caco-2 (12174 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

Discover Target: Htr7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cavia porcellus (23802 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : 100 mg/mL (198.16 mM; Need ultrasonic)
• Molekulargewicht: 504.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 504.241 Da
• Monoisotopic Mass: 504.241 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 932.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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