Emraclidine (CVL-231) is a muscarinic M4 receptor-PAM (positive allosteric modulator) (WO2018002760, compound 11). Emraclidine may be utilized in the research of neurological disorders.

Physicochemical Properties

Molecular Formula	C20H21F3N4O
Molecular Weight	390.402154684067
Exact Mass	390.166
CAS #	2170722-84-4
PubChem CID	140830653
Appearance	Off-white to light yellow solid powder
LogP	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	28
Complexity	580
Defined Atom Stereocenter Count	0
SMILES	FC(C1C=C(C=CN=1)N1CC(CC(N2CC3C(=C(C)C=C(C)N=3)C2)=O)C1)(F)F
InChi Key	DTCZNKWBDTXEBS-UHFFFAOYSA-N
InChi Code	InChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3
Chemical Name	1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl]ethanone
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	mAChR4
ln Vitro	Emraclidine is an allosteric modulator that is positive for the muscarinic M4 receptor [1].
References	[1]. WO2018002760.

Solubility Data

Solubility (In Vitro)

DMSO: 25 mg/mL (64.04 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.40 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 (6.40 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	2.5615 mL	12.8074 mL	25.6148 mL
	5 mM	0.5123 mL	2.5615 mL	5.1230 mL
	10 mM	0.2561 mL	1.2807 mL	2.5615 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.