GS9667 - Moligand™, ≥98% , Adenosine A1 receptor partial agonist, CAS No.618380-90-8, Adenosine A1 receptor partial agonist

CAS: 618380-90-8 Cat. No.: G610679 分子式: C₂₁H₂₄FN₅O₄S 分子量: 461.51 PubChem CID: 11561692

グレード＆純度 Moligand™, ≥98%

Synonyms

GS9667 | 6E68796C40 | (2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol | UNII-6E68796C40

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

GS-9667, a selective and partial agonist of the A(1) adenosine receptor (AR).

仕様

同義語

GS9667 | 6E68796C40 | (2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol | UNII-6E68796C40

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST, PARTIAL AGONIST

作用メカニズム

Adenosine A1 receptor partial agonist

純度

≥98%

製品の性質

ALogP

2.3

名前と識別子

パブケム・シド

528764645

カノニカル・スマイル

O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N[C@@H]1CCC[C@H]1O)CSc1ccccc1F

IUPAC Name

(2S,3S,4R,5R)-2-[(2-fluorophenyl)sulfanylmethyl]-5-[6-[[(1R,2R)-2-hydroxycyclopentyl]amino]purin-9-yl]oxolane-3,4-diol

InChIKey

IZRXENCTXNMAMI-DIJFLQFKSA-N

INCHI

1S/C21H24FN5O4S/c22-11-4-1-2-7-15(11)32-8-14-17(29)18(30)21(31-14)27-10-25-16-19(23-9-24-20(16)27)26-12-5-3-6-13(12)28/h1-2,4,7,9-10,12-14,17-18,21,28-30H,3,5-6,8H2,(H,23,24,26)/t12-,13-,14-,17-,18-,21-/m1/s1

異性体SMILES

C1C[C@H]([C@@H](C1)O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSC5=CC=CC=C5F)O)O

PubChem CID

11561692

分子量

461.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • 分類 5'-deoxyribonucleosides
      • Subclass 5'-deoxy-5'-thionucleosides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 分類: 5'-deoxyribonucleosides
• Subclass: 5'-deoxy-5'-thionucleosides
• Intermediate Tree Nodes: Not available
• Direct Parent: 5'-deoxy-5'-thionucleosides
• Alternative Parents: 6-alkylaminopurines Glycosylamines Pentoses Thiophenol ethers Secondary alkylarylamines Alkylarylthioethers Aminopyrimidines and derivatives Fluorobenzenes Aryl fluorides N-substituted imidazoles Imidolactams Cyclopentanols Tetrahydrofurans Heteroaromatic compounds Cyclic alcohols and derivatives Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organofluorides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5'-deoxy-5'-thionucleoside - Glycosyl compound - N-glycosyl compound - 6-alkylaminopurine - 6-aminopurine - Pentose monosaccharide - Imidazopyrimidine - Purine - Aryl thioether - Thiophenol ether - Halobenzene - Aminopyrimidine - Fluorobenzene - Secondary aliphatic/aromatic amine - Alkylarylthioether - Aryl halide - Cyclopentanol - Pyrimidine - Aryl fluoride - Monosaccharide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Imidolactam - Cyclic alcohol - Tetrahydrofuran - Imidazole - Heteroaromatic compound - Azole - Secondary alcohol - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Secondary amine - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 5'-deoxy-5'-thionucleosides. These are 5'-deoxyribonucleosides in which the ribose is thio-substituted at the 5'position by a S-alkyl 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

関連ターゲット（人間）

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

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

ADORA2B Tclin Adenosine receptor A2b (1 Activities)

Discover Target: ADORA2B

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

ADORA1 Tclin Adenosine receptor A1 (2 Activities)

Discover Target: ADORA1

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

ADORA3 Tchem Adenosine receptor A3 (1 Activities)

Discover Target: ADORA3

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

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 461.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 461.153 Da
• Monoisotopic Mass: 461.153 Da
• Topological Polar Surface Area: 151.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 641.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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