ML314 is a novel potent small molecule agonist of NTR1 (Neurotensin 1 Receptor) with EC50 of 1.9 μM. ML314 did not promote Ca2+ mobilization, but it demonstrated good selectivity against NTR2 and GPR35. ML314 might be a biased agonist that acts through the β-arrestin pathway instead of the conventional Gq coupled pathway. Different biochemical and functional outcomes of β-arrestin-mediated signaling could result in physiological benefits.

Physicochemical Properties

Molecular Formula	C24H28N4O3
Molecular Weight	420.5
Exact Mass	420.216
Elemental Analysis	C, 68.55; H, 6.71; N, 13.32; O, 11.41
CAS #	1448895-09-7
Related CAS #	1448895-09-7
PubChem CID	53245590
Appearance	White solid powder
Density	1.2±0.1 g/cm3
Boiling Point	496.1±45.0 °C at 760 mmHg
Flash Point	253.8±28.7 °C
Vapour Pressure	0.0±1.3 mmHg at 25°C
Index of Refraction	1.633
LogP	2.49
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	31
Complexity	583
Defined Atom Stereocenter Count	0
SMILES	COC1=CC=CC=C1N2CCN(C3=C4C=C(OC)C(OC)=CC4=NC(C5CC5)=N3)CC2
InChi Key	SWEOAXMICIJCQC-UHFFFAOYSA-N
InChi Code	InChI=1S/C24H28N4O3/c1-29-20-7-5-4-6-19(20)27-10-12-28(13-11-27)24-17-14-21(30-2)22(31-3)15-18(17)25-23(26-24)16-8-9-16/h4-7,14-16H,8-13H2,1-3H3
Chemical Name	2-cyclopropyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
Synonyms	ML 314; ML-314; ML314
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	NTR1
References	[1]. Small Molecule Agonists for the Neurotensin 1 Receptor (NTR1 Agonists).

Solubility Data

Solubility (In Vitro)

DMSO: ~50 mg/mL (~118.9 mM) Water: N/A Ethanol: N/A

Solubility (In Vivo)

Solubility in Formulation 1: 2.5 mg/mL (5.95 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 (5.95 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	2.3781 mL	11.8906 mL	23.7812 mL
	5 mM	0.4756 mL	2.3781 mL	4.7562 mL
	10 mM	0.2378 mL	1.1891 mL	2.3781 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.