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

CAS: 1802226-78-3 Cat. No.: P649737 Fórmula: C₁₈H₂₃N₅O₉P₂ Peso molecular: 515.35 PubChem CID: 122207761

GRAU & PUREZA Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

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).

Especificações

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

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).

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

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

SMILES isoméricas

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

Peso molecular

515.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

NT5E Tchem 5'-nucleotidase (1 Activities)

Discover Target: NT5E

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: H2O : 125 mg/mL (242.55 mM; Need ultrasonic) DMSO : ≥ 5 mg/mL (9.70 mM)
• Peso molecular: 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