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

CAS: 40312-34-3 Cat. No.: T335701 Molecular Weight: 291.80 EC Number: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

T62 is an an allosteric enhancer of A1 adenosine receptor. It has been reported that T62 can reverse thermal hypersensitivity in studies of carrageenin-inflamed rats. T62 has also been reported to reduce mechanical allodynia and induce drug tolerance over time in rat models of neuropathic pain.

Specifications

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 |

Specifications & Purity

≥95%

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.

Action Type

MODULATOR

Mechanism of action

Adenosine A1 receptor modulator

Purity

≥95%

Product Properties

• ALogP: 5

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1CCC2=C(C1)C(=C(S2)N)C(=O)C3=CC=C(C=C3)Cl
• WGK Germany: 3
• PubChem CID: 855908
• Molecular Weight: 291.80

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

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

Discover Target: APEX1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Faah Anandamide amidohydrolase (3907 Activities)

Discover Target: Faah

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Molecular Weight: 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