T62 - ≥95% , Adenosine A1 receptor modulator, CAS No.40312-34-3, Adenosine A1 receptor modulator

CAS: 40312-34-3 Cat. No.: T335701 Summenformel: C₁₅H₁₄ClNOS Molekulargewicht: 291.80 EG-Nummer: 823-096-3 PubChem CID: 855908

GRADE & PURITY ≥95%

Synonyms

BDBM50080540 | DTXSID20193322 | (2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-chlorophenyl)methanone | SCHEMBL135569 | Oprea1_104969 | AKOS000591044 | Adenosine A1 receptor activator T62 | 2-Amino-3-(4-chlorobenzoyl)-5,6,7,8-tetrahydrobenzothiophene |

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Übersicht

T62 ist ein allosterischer Verstärker des Adenosinrezeptors A1. Es wurde berichtet, dass T62 in Studien an Ratten mit Carrageenin-Entzündung die thermische Überempfindlichkeit umkehren kann. Darüber hinaus wurde berichtet, dass T62 in Rattenmodellen für neuropathische Schmerzen die mechanische Allodynie verringert und im Laufe der Zeit eine Medikamententoleranz induziert.

Specifications

Synonyme

BDBM50080540 | DTXSID20193322 | (2-amino-4,5,6,7-tetrahydro-1-benzothien-3-yl)(4-chlorophenyl)methanone | SCHEMBL135569 | Oprea1_104969 | AKOS000591044 | Adenosine A1 receptor activator T62 | 2-Amino-3-(4-chlorobenzoyl)-5,6,7,8-tetrahydrobenzothiophene |

Spezifikationen & Reinheit

≥95%

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Aktionsart

MODULATOR

Mechanismus der Wirkung

Adenosine A1 receptor modulator

Reinheit

≥95%

Produkteigenschaften

• ALogP: 5

Namen und Kennungen

• Pubchem Sid: 528767330
• Kanonisches Lächeln: C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(4-chlorophenyl)methanone
• InChIKey: OTZVBZFYMFTYKH-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClNOS/c16-10-7-5-9(6-8-10)14(18)13-11-3-1-2-4-12(11)19-15(13)17/h5-8H,1-4,17H2
• Isomere SMILES: C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=C(C=C3)Cl
• WGK Deutschland: 3
• PubChem CID: 855908
• Molekulargewicht: 291.80

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 2-amino-3-benzoylthiophenes 3,4,5-trisubstituted-2-aminothiophenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Heteroaromatic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - 2-amino-3-benzoylthiophene - 3-aroylthiophene - 3,4,5-trisubstituted-2-aminothiophene - Benzoyl - Thiophene carboxylic acid or derivatives - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 2-aminothiophene - Benzenoid - Thiophene - Heteroaromatic compound - Vinylogous amide - Organoheterocyclic compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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

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VDR Tclin Vitamin D receptor (26531 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Faah Anandamide amidohydrolase (3907 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in DMSO
• Molekulargewicht: 291.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 291.048 Da
• Monoisotopic Mass: 291.048 Da
• Topological Polar Surface Area: 71.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 343.000
• 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