CAS No. : 1000998-59-3

Product Details
For research use only. Not Intended for Therapeutic Use!
Cat No:I000068
Molecular Formula:C22H21ClN2O6
Molecular Weight:444.9
IC50:10 nM (EC50)
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Appearance:Solid powder
Purity: > 98%
Cat No:I000068
Cas No:1000998-59-3

BMS-687453 is a potent and selective PPARα agonist, with an EC50 of 10 nM for human PPARα and 410-fold selectivity vs human PPARγ in PPAR-GAL4 transactivation assays.
IC50 value: 10 nM (EC50)
Target: PPAR
in vitro: BMS-687453 shows negligible activity (EC50 for transactivation of >25 μM and efficacies of <15% of standard) against a panel of human nuclear hormone receptors, including PPARδ LXR and RXR. BMS-687453 as a potent, highly selective PPARalpha agonist with an excellent preclinical safety profile. [1]
in vivo: BMS-687453 exhibits low plasma clearance in the mouse, rat, and monkey and moderate plasma clearance in the dog, and the volume of distribution ranged from 0.7 L/kg (rat) to 3.5 L/kg (cynomolgusmonkey),which is comparable to the total body water in the rat and greater than total body water in the mouse, dog, and monkey. The half-life of BMS-687453 ranges from 3 h in mouse to 12 h in cynomolgus monkeys. BMS-687453 also possesses excellent absolute oral bioavailability ranging from 58% (dog) to 91% (rat). Additionally, BMS-687453 has excellent pharmaceutical properties, with a crystalline aqueous solubility being 280 μg/mL atpH6.5, increasing to > 4 mg/mL at pH 7.9. [1]

1:J Med Chem. 2010 Apr 8;53(7):2854-64. doi: 10.1021/jm9016812. Discovery of an oxybenzylglycine based peroxisome proliferator activated receptor alpha selective agonist 2-((3-((2-(4-chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(methoxycarbonyl)amino)acetic acid (BMS-687453).Li J,Kennedy LJ,Shi Y,Tao S,Ye XY,Chen SY,Wang Y,Hernández AS,Wang W,Devasthale PV,Chen S,Lai Z,Zhang H,Wu S,Smirk RA,Bolton SA,Ryono DE,Zhang H,Lim NK,Chen BC,Locke KT,O/'Malley KM,Zhang L,Srivastava RA,Miao B,Meyers DS,Monshizadegan H,Search D,Grimm D,Zhang R,Harrity T,Kunselman LK,Cap M,Kadiyala P,Hosagrahara V,Zhang L,Xu C,Li YX,Muckelbauer JK,Chang C,An Y,Krystek SR,Blanar MA,Zahler R,Mukherjee R,Cheng PT,Tino JA, PMID: 20218621 DOI: 10.1021/jm9016812
Abstract: An 1,3-oxybenzylglycine based compound 2 (BMS-687453) was discovered to be a potent and selective peroxisome proliferator activated receptor (PPAR) alpha agonist, with an EC(50) of 10 nM for human PPARalpha and approximately 410-fold selectivity vs human PPARgamma in PPAR-GAL4 transactivation assays. Similar potencies and selectivity were also observed in the full length receptor co-transfection assays. Compound 2 has negligible cross-reactivity against a panel of human nuclear hormone receptors including PPARdelta. Compound 2 demonstrated an excellent pharmacological and safety profile in preclinical studies and thus was chosen as a development candidate for the treatment of atherosclerosis and dyslipidemia. The X-ray cocrystal structures of the early lead compound 12 and compound 2 in complex with PPARalpha ligand binding domain (LBD) were determined. The role of the crystal structure of compound 12 with PPARalpha in the development of the SAR that ultimately resulted in the discovery of compound 2 is discussed.
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