Zelatriazin (TAK-041; NBI-1065846) is a potent and specific GPR139 agonist/activator with EC50 of 22 nM. Zelatriazin may be used for studying negative symptoms of schizophrenia. Yes Yes

Physicochemical Properties

Molecular Formula	C18H15F3N4O3
Molecular Weight	392.331914186478
Exact Mass	392.109
CAS #	1929519-13-0
PubChem CID	121349608
Appearance	White to off-white solid powder
LogP	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	28
Complexity	605
Defined Atom Stereocenter Count	1
SMILES	FC(OC1C=CC(=CC=1)[C@H](C)NC(CN1C(C2C=CC=CC=2N=N1)=O)=O)(F)F
InChi Key	JZGLECLGVQRPPI-NSHDSACASA-N
InChi Code	InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1
Chemical Name	2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
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 Vivo	In BALB/c mice, zelatriazin (0.03-3 mg/kg; po) enhances social behavior[1].
Animal Protocol	Animal/Disease Models: BALB/c mice[1] Doses: 0.03, 0.3, and 3 mg/kg Route of Administration: Po Experimental Results: Dose-dependently improved the social behavior of BALB/c mice.
References	[1]. Discovery of TAK-041: a Potent and Selective GPR139 Agonist Explored for the Treatment of Negative Symptoms Associated with Schizophrenia [published online ahead of print, 2021 Jul 14]. J Med Chem. 2021;10.1021/acs.jmedchem.1c00820.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (254.89 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.37 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	2.5489 mL	12.7444 mL	25.4887 mL
	5 mM	0.5098 mL	2.5489 mL	5.0977 mL
	10 mM	0.2549 mL	1.2744 mL	2.5489 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.