PSB-12379 - Moligand™, ≥98% , CAS No.1802226-78-3

CAS: 1802226-78-3 Cat. No.: P649737 分子式: C₁₈H₂₃N₅O₉P₂ 分子量: 515.35 PubChem CID: 122207761

グレード＆純度 Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

PSB-12379, a nucleotide analogue, is a potent Ecto-5'-Nucleotidase (CD73) inhibitor with Kis of 9.03 nM (rat) and 2.21 nM (human).

仕様

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

PSB-12379, a nucleotide analogue, is a potent Ecto-5'-Nucleotidase ( CD73 ) inhibitor with K i s of 9.03 nM (rat) and 2.21 nM (human).

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

INHIBITOR

純度

≥98%

名前と識別子

カノニカル・スマイル

C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O

IUPAC Name

[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

InChIKey

DMBYYIJBPDWQFF-SCFUHWHPSA-N

INCHI

1S/C18H23N5O9P2/c24-14-12(7-31-34(29,30)10-33(26,27)28)32-18(15(14)25)23-9-22-13-16(20-8-21-17(13)23)19-6-11-4-2-1-3-5-11/h1-5,8-9,12,14-15,18,24-25H,6-7,10H2,(H,29,30)(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1

異性体SMILES

C1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O

PubChem CID

122207761

分子量

515.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Nucleosides, nucleotides, and analogues
    • 分類 Purine nucleotides
      • Subclass Purine ribonucleotides

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• 分類: Purine nucleotides
• Subclass: Purine ribonucleotides
• Intermediate Tree Nodes: Not available
• Direct Parent: Purine ribonucleoside monophosphates
• Alternative Parents: Glycosylamines 6-alkylaminopurines Pentoses Bisphosphonates Benzylamines Secondary alkylarylamines Aminopyrimidines and derivatives Phosphonic acid esters N-substituted imidazoles Imidolactams Tetrahydrofurans Organic phosphonic acids Heteroaromatic compounds Secondary alcohols 1,2-diols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine ribonucleoside monophosphate - 6-alkylaminopurine - N-glycosyl compound - Glycosyl compound - Pentose monosaccharide - 6-aminopurine - Purine - Imidazopyrimidine - Bisphosphonate - Benzylamine - Secondary aliphatic/aromatic amine - Aminopyrimidine - Imidolactam - Benzenoid - Pyrimidine - Phosphonic acid ester - N-substituted imidazole - Monosaccharide - Monocyclic benzene moiety - Heteroaromatic compound - Tetrahydrofuran - Organophosphonic acid derivative - Organophosphonic acid - Imidazole - Azole - Secondary alcohol - 1,2-diol - Oxacycle - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Amine - Alcohol - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as purine ribonucleoside monophosphates. These are nucleotides consisting of a purine base linked to a ribose to which one monophosphate group is attached.
• 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）

NT5E Tchem 5'-nucleotidase (1 Activities)

Discover Target: NT5E

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: H2O : 125 mg/mL (242.55 mM; Need ultrasonic) DMSO : ≥ 5 mg/mL (9.70 mM)
• 分子量: 515.400 g/mol
• XLogP3: -2.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 9
• Exact Mass: 515.097 Da
• Monoisotopic Mass: 515.097 Da
• Topological Polar Surface Area: 209.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 785.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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