MurA-IN-1 (compound 1a) is an inhibitor (blocker/antagonist) of PTPRR, with IC50s of 0.23 μM, 0.8 μM, 0.75 μM and 0.09 μM for PTP1B, PTPN5, PTPN7 and PTPRR, respectively.

Physicochemical Properties

Molecular Formula	C13H13NO2
Molecular Weight	215.25
Exact Mass	215.095
CAS #	354815-90-0
PubChem CID	3124342
Appearance	Brown to black solid powder
Density	1.25g/cm3
Boiling Point	406.5ºC at 760 mmHg
Flash Point	199.7ºC
Index of Refraction	1.606
LogP	2.363
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	16
Complexity	326
Defined Atom Stereocenter Count	0
SMILES	C1=CC=C2C(=C1)C3C=CCC3C(C(=O)O)N2
InChi Key	WRJCENKZISEXPF-UHFFFAOYSA-N
InChi Code	InChI=1S/C13H13NO2/c15-13(16)12-10-6-3-5-8(10)9-4-1-2-7-11(9)14-12/h1-5,7-8,10,12,14H,6H2,(H,15,16)
Chemical Name	3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
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

Targets	IC50: 0.23 μM (PTP1B), 0.8 μM (PTPN5), 0.75 μM (PTPN7), 0.09 μM (PTPRR)[1].
References	[1]. Jeyanthy Eswaran, et al. Crystal structures and inhibitor identification for PTPN5, PTPRR and PTPN7: a family of human MAPK-specific protein tyrosine phosphatases. Biochem J. 2006 May 1;395(3):483-91.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (232.29 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.08 mg/mL (9.66 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 20.8 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: ≥ 2.08 mg/mL (9.66 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 20.8 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.  (Please use freshly prepared in vivo formulations for optimal results.)

Preparing Stock Solutions		1 mg	5 mg	10 mg
	1 mM	4.6458 mL	23.2288 mL	46.4576 mL
	5 mM	0.9292 mL	4.6458 mL	9.2915 mL
	10 mM	0.4646 mL	2.3229 mL	4.6458 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.