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

CAS: 1802226-78-3 Cat. No.: P649737 Formule: C₁₈H₂₃N₅O₉P₂ Poids moléculaire: 515.35 PubChem CID: 122207761

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

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).

Specifications

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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).

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

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

Isomères 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

Poids moléculaire

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
• Description: 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

Cibles associées (humaines)

NT5E Tchem 5'-nucleotidase (1 Activities)

Discover Target: NT5E

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: H2O : 125 mg/mL (242.55 mM; Need ultrasonic) DMSO : ≥ 5 mg/mL (9.70 mM)
• Poids moléculaire: 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