PSB-12379 - Moligand™,≥99% , CAS No.1802226-78-3

CAS: 1802226-78-3 Cat. No.: P649737 Molecular Weight: 515.35 PubChem CID: 122207761

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

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).

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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 515.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Nucleosides, nucleotides, and analogues
• Class: 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

Associated Targets(Human)

NT5E Tchem 5'-nucleotidase (1 Activities)

Discover Target: NT5E

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: H2O : 125 mg/mL (242.55 mM; Need ultrasonic) DMSO : ≥ 5 mg/mL (9.70 mM)
• Molecular Weight: 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