BCAT-IN-1 is a specific and orally bioactive BCATm inhibitor (antagonist) with pIC50 of 7.3. BCAT-IN-1 is 100-fold more selective for BCATm than BCATc (pIC50=5.4). BCAT-IN-1 may be utilized in the study of metabolic diseases.

Physicochemical Properties

Molecular Formula	C25H24BRN5O2S
Molecular Weight	538.459362983704
Exact Mass	537.083
CAS #	1875078-61-7
PubChem CID	118988431
Appearance	White to off-white solid powder
LogP	4.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	34
Complexity	744
Defined Atom Stereocenter Count	2
SMILES	CNC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=CC=N3)[C@@H]4CCC[C@@H](C4)NC(=O)C5=CC=C(S5)Br
InChi Key	PGSKODUPOMCUEJ-DLBZAZTESA-N
InChi Code	InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
Chemical Name	1-[(1R,3S)-3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
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)[1]
ln Vitro	In human cells, BCAT-IN-1 (compound 8b) inhibits BCATm with a pIC50 of 7.0 [1]. In cell tests, BCAT-IN-1 inhibits mouse BCATm with a pIC50 of 5.9 [1].
ln Vivo	In acute mouse models, BCAT-IN-1 (Compound 8b) (30–300 mg/kg; oral) raises c BCAA levels for an extended period of time [1]. Oral bioavailability (F=28%) and Cmax (1648 ng/mL) are demonstrated by BCAT-IN-1 (5 mg/kg; po) in mice [1]. BCAT-IN-1 (1 mg/kg; iv) half-life (t1/2=9.2 h) and clearance rate (Cl=4.0 mL/min/kg) in mice [1].
References	[1]. Deng H, et, al. Discovery and Optimization of Potent, Selective, and in Vivo Efficacious 2-Aryl Benzimidazole BCATm Inhibitors. ACS Med Chem Lett. 2016 Feb 8;7(4):379-84.

Solubility Data

Solubility (In Vitro)

DMSO: 100 mg/mL (185.71 mM)

Solubility (In Vivo)

Solubility in Formulation 1: ≥ 2.5 mg/mL (4.64 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 (4.64 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	1.8571 mL	9.2857 mL	18.5715 mL
	5 mM	0.3714 mL	1.8571 mL	3.7143 mL
	10 mM	0.1857 mL	0.9286 mL	1.8571 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.