ABX-1431
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MedKoo CAT#: 555483

CAS#: 1446817-84-0

Description: ABX-1431 is a covalent, irreversible MGLL inhibitor. ABX-1431 is currently entering clinical studies for neurological disorder as well as for other indications, such as neuromyeltis optica and multiple sclerosis.


Chemical Structure

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ABX-1431
CAS# 1446817-84-0

Theoretical Analysis

MedKoo Cat#: 555483
Name: ABX-1431
CAS#: 1446817-84-0
Chemical Formula: C20H22F9N3O2
Exact Mass: 507.1568
Molecular Weight: 507.4
Elemental Analysis: C, 47.34; H, 4.37; F, 33.70; N, 8.28; O, 6.31

Price and Availability

Size Price Availability Quantity
10.0mg USD 90.0 2 Weeks
25.0mg USD 190.0 Same Day
50.0mg USD 350.0 Same Day
100.0mg USD 550.0 Same Day
200.0mg USD 950.0 Same Day
500.0mg USD 2150.0 Same Day
1.0g USD 3350.0 Same Day
2.0g USD 5850.0 2 Weeks
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Synonym: ABX-1431; ABX 1431; ABX1431; Elcubragistat

IUPAC/Chemical Name: 1,1,1,3,3,3-Hexafluoropropan-2-yl-4-[[2-(pyrrolidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

InChi Key: SQZJGTOZFRNWCX-UHFFFAOYSA-N

InChi Code: InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2

SMILES Code: O=C(N1CCN(CC2=CC=C(C(F)(F)F)C=C2N3CCCC3)CC1)OC(C(F)(F)F)C(F)(F)F

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

Shelf Life: >3 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

Solubility Data

Solvent Max Conc. mg/mL Max Conc. mM
Solubility
DMSO 78.33 154.38
DMF 10.0 19.71
Ethanol 55.0 108.4
Ethanol:PBS (pH 7.2) (1:10) 0.1 0.2

Preparing Stock Solutions

The following data is based on the product molecular weight 507.4 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: Jiang M, van der Stelt M. Activity-Based Protein Profiling Delivers Selective Drug Candidate ABX-1431, a Monoacylglycerol Lipase Inhibitor, To Control Lipid Metabolism in Neurological Disorders. J Med Chem. 2018 Oct 25;61(20):9059-9061. doi: 10.1021/acs.jmedchem.8b01405. Epub 2018 Oct 11. PubMed PMID: 30354159; PubMed Central PMCID: PMC6204598.

2: Cisar JS, Weber OD, Clapper JR, Blankman JL, Henry CL, Simon GM, Alexander JP, Jones TK, Ezekowitz RAB, O'Neill GP, Grice CA. Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders. J Med Chem. 2018 Oct 25;61(20):9062-9084. doi: 10.1021/acs.jmedchem.8b00951. Epub 2018 Aug 23. PubMed PMID: 30067909.



Additional Information

Monoacylglycerol lipase (MGLL or MAGL) is a critical point of regulation of both endocannabinoid and eicosanoid signaling pathways in the brain, thereby providing novel therapeutic opportunities for neurological and neurodegenerative diseases