Aprepitant

Aprepitant an antiemetic and antagonist of the neurokinin-1 (NK1) receptor (Ki = 3 nM, IC50 = 0.09 nM for the human receptor). It is selective for NK1 over NK3 receptors (Ki = 454.1 nM for human NK3). In vivo, aprepitant (1 mg/kg) prevents plasma extravasation into the esophagus of guinea pigs induced by substance P (Cay-24035). It also reduces NK1-agonist-induced foot tapping in gerbils. Formulations containing aprepitant have been used to prevent chemotherapy-induced nausea and vomiting.Formal Name: 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one. CAS Number: 170729-80-3. Synonyms: Emend, L-754,030, MK-869, ONO-7436. Molecular Formula: C23H21F7N4O3. Formula Weight: 534.4. Purity: >98%. Formulation: (Request formulation change), A crystalline solid. Solubility: DMF: 25 mg/ml, DMF:PBS(pH7.2) (1:2): 0.33 mg/ml, DMSO: 16 mg/ml, Ethanol: 3 mg/ml. lambdamax: 264, 271 nm. SMILES: C[C@@H](O[C@@H]1[C@H](C2=CC=C(F)C=C2)N(CC(NN3)=NC3=O)CCO1)C4=CC(C(F)(F)F)=CC(C(F)(F)F)=C4. InChi Code: InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1. InChi Key: ATALOFNDEOCMKK-OITMNORJSA-N.