ABL127 is a selective and covalent protein methylesterase 1 (PME-1) inhibitor (antagonist) with IC50s of 6.4 and 4.2 nM in HEK293T and MDA-MB-231 cells, respectively.

Physicochemical Properties

Molecular Formula	C17H20N2O5
Molecular Weight	332.351104736328
Exact Mass	332.137
CAS #	1073529-41-5
PubChem CID	24856225
Appearance	Colorless to off-white oil
Density	1.3±0.1 g/cm3
Boiling Point	422.8±48.0 °C at 760 mmHg
Flash Point	209.5±29.6 °C
Vapour Pressure	0.0±1.0 mmHg at 25°C
Index of Refraction	1.586
LogP	2.78
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	24
Complexity	525
Defined Atom Stereocenter Count	1
SMILES	N1(C(OC)=O)C(=O)[C@@](C2CCCC2)(C2=CC=CC=C2)N1C(OC)=O
InChi Key	ZRHWCAFAIHTQKD-KRWDZBQOSA-N
InChi Code	InChI=1S/C17H20N2O5/c1-23-15(21)18-14(20)17(13-10-6-7-11-13,19(18)16(22)24-2)12-8-4-3-5-9-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3/t17-/m0/s1
Chemical Name	dimethyl (3R)-3-cyclopentyl-4-oxo-3-phenyldiazetidine-1,2-dicarboxylate
HS Tariff Code	2934.99.9001
Storage	Powder-20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Shipping Condition	Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)

Biological Activity

ln Vitro	In this experiment, three known PME-1 inhibitors were examined, and thermal shifts of 100 μM ABL127 were found. The protein melting temperature was also seen to alter when 25 or 50 μM ABL127 was used. Similar to PME-1 depletion using shRNA, it was discovered that treating Ishikawa cells with ABL127 and AMZ-30 dramatically decreased cell growth. Additionally, it was shown that ABL127 or AMZ-30 treatment had a dose-dependent effect on cell invasion in ECC-1 cells. Protein phosphatase 2A (PP2A) activity in EC cells treated with ABL127 increases significantly to about 45%, but treatment with AMZ-30 causes PP2A activity to increase just slightly to around 10% [1].
ln Vivo	These pilot investigations did not allow for the assessment of significant reductions in tumor burden [1]. Brain PME-1 is inactivated by ABL127, according to gel-based study, however accurate measurement of the degree of inactivation is hampered by overlapping serine hydrolase activity [2].
References	[1]. Inhibition of protein methylesterase 1 decreased cancerous phenotypes in endometrial adenocarcinoma cell lines and xenograft tumor models. Tumour Biol. 2016 Sep;37(9):11835-11842. [2]. Academic cross-fertilization by public screening yields a remarkable class of protein phosphatase methylesterase-1 inhibitors. Proc Natl Acad Sci U S A. 2011 Apr 26;108(17):6811-6.

Solubility Data

Solubility (In Vitro)

DMSO : ≥ 100 mg/mL (~300.89 mM)

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (7.52 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (7.52 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. Solubility in Formulation 3: ≥ 2.5 mg/mL (7.52 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	3.0089 mL	15.0444 mL	30.0888 mL
	5 mM	0.6018 mL	3.0089 mL	6.0178 mL
	10 mM	0.3009 mL	1.5044 mL	3.0089 mL

*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.