BCAT-IN-2 is a specific and orally bioactive mitochondrial branched-chain aminotransferase (BCATm) inhibitor (antagonist) with pIC50 of 7.3. BCAT-IN-2 showed selectivity for BCATm over BCATc (pIC50=6.6). BCAT-IN-2 may be utilized in the study of obesity and steatosis.

Physicochemical Properties

Molecular Formula	C17H14CLF2N5O
Molecular Weight	377.775768756866
Exact Mass	377.085
CAS #	1800024-45-6
PubChem CID	78319104
Appearance	White to yellow solid powder
LogP	3.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Heavy Atom Count	26
Complexity	729
Defined Atom Stereocenter Count	0
SMILES	ClC1C=C(C(=C(C=1)F)CNC1=C(C#N)C2=NC(=CC(N2N1)=O)CCC)F
InChi Key	URTVEMYYYIZBNE-UHFFFAOYSA-N
InChi Code	InChI=1S/C17H14ClF2N5O/c1-2-3-10-6-15(26)25-17(23-10)11(7-21)16(24-25)22-8-12-13(19)4-9(18)5-14(12)20/h4-6,22,24H,2-3,8H2,1H3
Chemical Name	2-[(4-chloro-2,6-difluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
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	pIC50: 7.3 (BCATm), 6.6 (BCATc)[1]
ln Vitro	In differentiated primary human adipocytes, BCAT-IN-2 (Compound 61) inhibits BCATm with a pIC50 of 6.5 [1].
ln Vivo	At a dose of 100 mg/kg, BCAT-IN-2 (Compound 61) (10-100 mg/kg; oral) raised leucine levels in mice from 473 μM to 1.2 mM [1]. BCAT-IN-2 has a long half-life (t1/2=9.2 h), low clearance rate (Cl=0.3 mL/min/kg), and high bioavailability (F=100%) in mice[1]. Its doses are 5 mg/kg for po and 1 mg/kg for iv.
References	[1]. The Discovery of in Vivo Active Mitochondrial Branched-Chain Aminotransferase (BCATm) Inhibitors by Hybridizing Fragment and HTS Hits. J Med Chem. 2015 Sep 24;58(18):7140-63.

Solubility Data

Solubility (In Vitro)

DMSO: 50 mg/mL (132.35 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (6.62 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	2.6470 mL	13.2352 mL	26.4704 mL
	5 mM	0.5294 mL	2.6470 mL	5.2941 mL
	10 mM	0.2647 mL	1.3235 mL	2.6470 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.