ML098 (also known as CID-7345532) is a potent activator of the GTP-binding protein Rab7 with an EC50 of 77.6 nM. It is hypothesized that these activators interact with GTPases by binding to an allosteric binding site located between switch regions I and II. It works by making the GTPases more receptive to guanine nucleotides. Based on these findings, the project proposes that these novel small activators should be useful in biochemical systems for the following purposes: (1) elucidating the mechanism by which GEF regulates GTPase activity; (2) characterizing GEF-GTPase protein interactions; (3) locating the crystal structure sites of GTPase regulation; and (4) offering a platform for the development of probes that can be employed to activate GTPase function.

Physicochemical Properties

Molecular Formula	C19H19NO3
Molecular Weight	309.37
Exact Mass	309.136
Elemental Analysis	C, 73.77; H, 6.19; N, 4.53; O, 15.51
CAS #	878978-76-8
Related CAS #	878978-76-8
PubChem CID	7345532
Appearance	White to off-white solid powder
Density	1.2±0.1 g/cm3
Boiling Point	535.5±45.0 °C at 760 mmHg
Flash Point	277.7±28.7 °C
Vapour Pressure	0.0±1.5 mmHg at 25°C
Index of Refraction	1.593
LogP	4.96
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	23
Complexity	413
Defined Atom Stereocenter Count	0
SMILES	O=C(C1C2C(=CC=CC=2)N(CCOC2C(C)=CC=C(C)C=2)C=1)O
InChi Key	LILIWWFBJKBUCO-UHFFFAOYSA-N
InChi Code	InChI=1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
Chemical Name	1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid
Synonyms	CID-7345532; CID 7345532; CID7345532; ML-098; ML 098; ML098
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	Rab7 ( EC50 = 77.6 nM )
ln Vitro	Key Points Compound mL098 (CID-7345532) acts by increasing the affinity of GTPases for guanine nucleotides, leading to the hypothesis that these activators respond to GTPases that bind to ML-098 located between switch regions I and II. It is an activator of the GTP-binding protein Rab7 with an EC50 of 77.6 nM and shows selectivity for the related GTPases cdc42, Ras, Rab-2A and Rac1 (EC50s = 588.8, 346.7, 158.5 and 794.3 nM respectively) [1].
References	[1]. Three small molecule pan activator families of Ras-related GTPases. National Center for Biotechnology Information (US); 2010–.2009 May 18.
Additional Infomation	1-[2-(2,5-dimethylphenoxy)ethyl]-3-indolecarboxylic acid is an indolyl carboxylic acid.

Solubility Data

Solubility (In Vitro)

DMSO: ~62 mg/mL (~200.4 mM) Water: N/A Ethanol: N/A

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (8.08 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 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 (8.08 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	3.2324 mL	16.1619 mL	32.3238 mL
	5 mM	0.6465 mL	3.2324 mL	6.4648 mL
	10 mM	0.3232 mL	1.6162 mL	3.2324 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.