PSB-12379 disodium
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MedKoo CAT#: 526930

CAS#: To be determined

Description: PSB-12379 is a potent and selective ecto-5’-nucleotidase (CD73) inhibitor. PSB-12379 displayed high selectivity versus other ecto-nucleotidases (NTPDase 1−3 and NPP 1−3) and ADP-activated P2Y1 and P2Y12 receptors.

Chemical Structure

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PSB-12379 disodium
CAS# To be determined
Product data Instruction

Theoretical Analysis

MedKoo Cat#: 526930
Name: PSB-12379 disodium
CAS#: To be determined
Chemical Formula: C18H21N5Na2O9P2
Exact Mass: 515.10
Molecular Weight: 559.320
Elemental Analysis: C, 38.65; H, 3.78; N, 12.52; Na, 8.22; O, 25.74; P, 11.08

Price and Availability

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10mg USD 450
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Related CAS #: 1802226-78-3 (free acid)  

Synonym: PSB-12379; PSB 12379; PSB12379; PSB-12379 disodium; N6-Benzyl-α,β-methyleneadenosine 5'-diphosphate disodium salt.

IUPAC/Chemical Name: sodium hydrogen (((((2R,3S,4R,5R)-5-(6-(benzylamino)-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)methyl)phosphonate

InChi Key: CGXINRNHTNDEBI-BUPZQQHBSA-L

InChi Code: InChI=1S/C18H23N5O9P2.2Na/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);;/q;2*+1/p-2/t12-,14-,15-,18-;;/m1../s1

SMILES Code: O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C3=NC=NC(NCC4=CC=CC=C4)=C3N=C2)COP(CP(O)(O[Na])=O)(O[Na])=O

Appearance: Colorless liquid

Purity: >98% ((pre-dissolved in water at a concentration of 10 mM).

Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.

Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).

Solubility: To be determined

Shelf Life: >2 years if stored properly

Drug Formulation: This drug may be formulated in DMSO

Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).

HS Tariff Code: 2934.99.9001

More Info:

Product Data:
Product Data
Certificate of Analysis:
View CoA: current batch, Lot#T8C01S11
Safety Data Sheet (SDS):
View Safety Data Sheet (SDS)
Instruction:
View handling instruction
Biological target: PSB-12379 is a selective high affinity ecto-5'-nucleotidase/CD73 inhibitor (Ki values are 2.21 and 9.03 nM at human and rat CD73, respectively). PSB-12379 blocks ecto-5'-nucleotidase-mediated adenosine production by preventing the conversion of AMP to adenosine.
In vitro activity: PSB-12379 demonstrated significant in vitro activity as an eN, CD73 inhibitor. It exhibited a Ki value of 9.03 nM. PSB-12379 showed high selectivity against other ecto-nucleotidases and ADP-activated P2Y receptors and demonstrated high metabolic stability. Reference: J Med Chem. 2015 Aug 13;58(15):6248-63. https://pubmed.ncbi.nlm.nih.gov/26147331/
In vivo activity: To be determined

Preparing Stock Solutions

The following data is based on the product molecular weight 559.32 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Formulation protocol: 1. Schmies CC, Rolshoven G, Idris RM, Losenkova K, Renn C, Schäkel L, Al-Hroub H, Wang Y, Garofano F, Schmidt-Wolf IGH, Zimmermann H, Yegutkin GG, Müller CE. Fluorescent Probes for Ecto-5'-nucleotidase (CD73). ACS Med Chem Lett. 2020 Sep 3;11(11):2253-2260. doi: 10.1021/acsmedchemlett.0c00391. PMID: 33214837; PMCID: PMC7667873. 2. Bhattarai S, Freundlieb M, Pippel J, Meyer A, Abdelrahman A, Fiene A, Lee SY, Zimmermann H, Yegutkin GG, Sträter N, El-Tayeb A, Müller CE. α,β-Methylene-ADP (AOPCP) Derivatives and Analogues: Development of Potent and Selective ecto-5'-Nucleotidase (CD73) Inhibitors. J Med Chem. 2015 Aug 13;58(15):6248-63. doi: 10.1021/acs.jmedchem.5b00802. Epub 2015 Jul 30. PMID: 26147331.
In vitro protocol: 1. Schmies CC, Rolshoven G, Idris RM, Losenkova K, Renn C, Schäkel L, Al-Hroub H, Wang Y, Garofano F, Schmidt-Wolf IGH, Zimmermann H, Yegutkin GG, Müller CE. Fluorescent Probes for Ecto-5'-nucleotidase (CD73). ACS Med Chem Lett. 2020 Sep 3;11(11):2253-2260. doi: 10.1021/acsmedchemlett.0c00391. PMID: 33214837; PMCID: PMC7667873. 2. Bhattarai S, Freundlieb M, Pippel J, Meyer A, Abdelrahman A, Fiene A, Lee SY, Zimmermann H, Yegutkin GG, Sträter N, El-Tayeb A, Müller CE. α,β-Methylene-ADP (AOPCP) Derivatives and Analogues: Development of Potent and Selective ecto-5'-Nucleotidase (CD73) Inhibitors. J Med Chem. 2015 Aug 13;58(15):6248-63. doi: 10.1021/acs.jmedchem.5b00802. Epub 2015 Jul 30. PMID: 26147331.
In vivo protocol: To be determined

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1: Bhattarai S, Freundlieb M, Pippel J, Meyer A, Abdelrahman A, Fiene A, Lee SY,
Zimmermann H, Yegutkin GG, Sträter N, El-Tayeb A, Müller CE. α,β-Methylene-ADP
(AOPCP) Derivatives and Analogues: Development of Potent and Selective
ecto-5'-Nucleotidase (CD73) Inhibitors. J Med Chem. 2015 Aug 13;58(15):6248-63.
doi: 10.1021/acs.jmedchem.5b00802. PubMed PMID: 26147331.