Selatogrel
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MedKoo CAT#: 522499

CAS#: 1159500-34-1

Description: Selatogrel, also known as ACT-246475, is a reversible, selective, and potent antagonist of the platelet P2Y12 receptor. It therefore acts as a platelet aggregation inhibitor. Selatogrel dose-dependently blocks thrombus formation and displays a wide therapeutic window.


Chemical Structure

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Selatogrel
CAS# 1159500-34-1

Theoretical Analysis

MedKoo Cat#: 522499
Name: Selatogrel
CAS#: 1159500-34-1
Chemical Formula: C28H39N6O8P
Exact Mass: 618.2567
Molecular Weight: 618.63
Elemental Analysis: C, 54.36; H, 6.35; N, 13.59; O, 20.69; P, 5.01

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Synonym: ACT-246475; ACT 246475; ACT246475; Selatogrel.

IUPAC/Chemical Name: ((R)-3-(4-(butoxycarbonyl)piperazin-1-yl)-2-(6-((S)-3-methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carboxamido)-3-oxopropyl)phosphonic acid

InChi Key: FYXHWMQPCJOJCH-GMAHTHKFSA-N

InChi Code: InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

SMILES Code: O=C(N1CCN(C([C@@H](NC(C2=NC(C3=CC=CC=C3)=NC(N4CC[C@@H](C4)OC)=C2)=O)CP(O)(O)=O)=O)CC1)OCCCC

Appearance: Solid powder

Purity: >98% (or refer to the Certificate of Analysis)

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: Soluble in DMSO, not in water

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

Preparing Stock Solutions

The following data is based on the product molecular weight 618.63 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

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1: Caroff E, Hubler F, Meyer E, Renneberg D, Gnerre C, Treiber A, Rey M, Hess P,
Steiner B, Hilpert K, Riederer MA.
4-((R)-2-{[6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino}-
3-phosphonopropionyl)piperazine-1-carboxylic Acid Butyl Ester (ACT-246475) and
Its Prodrug (ACT-281959), a Novel P2Y(12) Receptor Antagonist with a Wider
Therapeutic Window in the Rat Than Clopidogrel. J Med Chem. 2015 Nov 18. [Epub
ahead of print] PubMed PMID: 26550844.

2: Baldoni D, Bruderer S, Krause A, Gutierrez M, Gueret P, Astruc B, Dingemanse
J. A new reversible and potent P2Y12 receptor antagonist (ACT-246475):
tolerability, pharmacokinetics, and pharmacodynamics in a first-in-man trial.
Clin Drug Investig. 2014 Nov;34(11):807-18. doi: 10.1007/s40261-014-0236-8.
PubMed PMID: 25331625.