BCAT-IN-1

• CAT Number: I045253
• CAS Number: 1875078-61-7
• Molecular Formula: C25H24BrN5O2S
• Molecular Weight: 538.46
• Purity: ≥95%
• Synonyms: 1-[3-[(5-bromothiophene-2-carbonyl)amino]cyclohexyl]-N-methyl-2-pyridin-2-ylbenzimidazole-5-carboxamide
• InChI: 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)
• InChIKey: PGSKODUPOMCUEJ-UHFFFAOYSA-N
• SMILES: CNC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=CC=N3)C4CCCC(C4)NC(=O)C5=CC=C(S5)Br

BCAT-IN-1 is a potent, selective and orally active inhibitor of BCATm, with a pIC50 of 7.3. BCAT-IN-1 shows 100-fold selectivity for BCATm over BCATc (pIC50=5.4). BCAT-IN-1 can be used for the research of metabolic diseases[1].
BCAT-IN-1 (compound 8b) inhibits BCATm in human cells, with a pIC50 of 7.0[1].
BCAT-IN-1 inhibits mouse BCATm, with pIC50 of 5.9 in the cellular assay[1].
BCAT-IN-1 (compound 8b) (30-300 mg/kg; p.o.) increases the level of c BCAAs in an acute mouse model over an extended duration[1].
BCAT-IN-1 (5 mg/kg; p.o.) exhibits oral bioavailability (F=28%) and Cmax (1648 ng/mL) in mice[1].
BCAT-IN-1 (1 mg/kg; i.v.) exhibits half-life (t1/2=9.2 h) and clearance (Cl=4.0 mL/min/kg) in mice[1].

Reference

[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.
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